BEGIN IONS
TITLE=CCMSLIB00004683236
PEPMASS=433.112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-Naringenin (PUT) - 33.7384eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683236
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683236
SCANS=1
117.032799	8.0
135.007294	11.0
137.023102	11.0
163.002502	5.0
165.019302	18.0
191.032593	5.0
223.040497	9.0
224.050507	32.0
225.055801	24.0
243.066803	77.0
253.050507	999.0
254.053101	160.0
255.056793	8.0
271.059814	31.0
272.062988	14.0
327.070892	26.0
433.110901	128.0
434.117401	19.0
1102.539917	4.0
1233.429321	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683237
PEPMASS=637.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hexA-Chrysoeriol (or Kaempferide) (PUT) - 42.6435eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683237
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683237
SCANS=2
284.029694	642.0
299.054413	999.0
461.098511	173.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683238
PEPMASS=475.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=HexA-Chrysoeriol (or Kaempferide) (PUT) - 36.0996eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683238
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683238
SCANS=3
256.035492	39.0
284.031586	999.0
285.033386	107.0
299.054688	729.0
300.057007	104.0
312.397491	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683239
PEPMASS=513.304
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glc-octadecatrienoyl-sn-glycerol (isomer 2) (PUT) - 37.9993eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683239
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683239
SCANS=4
253.090302	23.0
277.216095	999.0
278.221985	173.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683241
PEPMASS=559.309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glc-octadecatrienoyl-sn-glycerol (isomer 2) (PUT) - 39.7245eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683241
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683241
SCANS=6
247.932098	7.0
253.0923	139.0
277.21579	999.0
278.219299	162.0
279.232391	117.0
393.967102	86.0
535.986084	25.0
556.000916	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683243
PEPMASS=559.309
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glc-octadecatrienoyl-sn-glycerol (isomer 1) (PUT) - 39.7246eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683243
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683243
SCANS=8
101.022202	9.0
119.035301	8.0
231.939194	19.0
247.935104	10.0
253.092896	63.0
277.216797	999.0
278.213104	12.0
278.220215	136.0
279.2341	17.0
393.971588	127.0
535.99353	18.0
555.996521	21.0
708.429382	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683244
PEPMASS=897.445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hex-Mal-Bayogenin (isomer 1) (PUT) - 52.4eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683244
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683244
SCANS=9
487.339813	88.0
631.383423	166.0
632.385315	60.0
633.393616	9.0
649.393127	307.0
650.398376	150.0
651.396484	9.0
691.403992	999.0
692.408997	472.0
693.413086	74.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683245
PEPMASS=853.456
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hex-Mal-Bayogenin (isomer 2) (PUT) - 50.8eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683245
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683245
SCANS=10
101.0243	7.0
485.325195	14.0
487.334686	18.0
629.371399	7.0
631.335022	6.0
631.383972	416.0
632.386597	165.0
633.392029	30.0
649.39679	201.0
650.397705	55.0
691.406006	999.0
692.408875	408.0
693.410278	84.0
809.417297	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683246
PEPMASS=987.477
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hex-hexA-Bayogenin (PUT) - 55.7812eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683246
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683246
SCANS=11
113.020798	10.0
113.023804	11.0
439.327209	23.0
440.32309	8.0
469.329895	22.0
487.340088	146.0
488.343811	41.0
489.348785	7.0
583.35907	88.0
584.371094	12.0
601.383728	14.0
602.37207	10.0
619.379272	36.0
825.421204	34.0
826.423828	10.0
987.478516	999.0
988.479675	480.0
989.484985	147.0
990.475708	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683247
PEPMASS=1059.5
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hex-hex-Mal-Bayogenin (PUT) - 58.482eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683247
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683247
SCANS=12
113.0233	49.0
439.317688	41.0
487.341797	629.0
488.34671	166.0
631.384827	187.0
632.380127	19.0
649.392883	338.0
650.393921	86.0
793.436218	495.0
794.437683	271.0
795.444702	53.0
796.421021	14.0
811.444824	999.0
812.445923	427.0
813.443726	29.0
853.461975	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683248
PEPMASS=1015.51
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hex-hex-Mal-Bayogenin (PUT) - 56.8322eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683248
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683248
SCANS=13
439.322906	163.0
467.317688	89.0
485.325989	444.0
487.339111	763.0
488.344604	246.0
629.370483	66.0
631.380798	222.0
647.376526	204.0
649.396484	452.0
650.403687	73.0
793.435913	568.0
794.442688	97.0
809.429688	747.0
810.428406	279.0
811.447388	999.0
812.444519	436.0
813.454712	58.0
853.447998	72.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683249
PEPMASS=865.419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hexA-Mal-Gypsogenic acid (or Polygalagenin) (PUT) - 51.2039eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683249
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683249
SCANS=14
99.007103	16.0
111.0093	16.0
113.023903	63.0
160.095001	8.0
467.313293	67.0
468.317902	14.0
485.326385	292.0
486.324402	64.0
581.345825	40.0
599.356384	661.0
600.358826	238.0
643.342773	109.0
644.340881	19.0
679.966614	10.0
703.369202	39.0
823.411682	47.0
865.420471	999.0
866.421387	500.0
867.43103	109.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683250
PEPMASS=1165.56
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hex-hex-Pen-Bayogenin (PUT) - 62.4591eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683250
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683250
SCANS=15
101.023903	17.0
113.0233	17.0
439.319092	15.0
440.322205	13.0
487.34201	520.0
488.346405	129.0
559.572815	11.0
631.38208	128.0
649.392578	263.0
650.395874	96.0
793.436096	56.0
811.43927	385.0
812.447876	175.0
957.504089	999.0
958.506592	421.0
959.509827	139.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683251
PEPMASS=855.436
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hex-Polygalagenin (PUT) - 50.8295eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683251
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683251
SCANS=16
485.321411	15.0
486.325714	5.0
647.378784	999.0
648.382019	376.0
649.383179	73.0
650.392029	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683252
PEPMASS=851.44
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hexA-Mal-Hederagenin (PUT) - 50.6796eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683252
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683252
SCANS=17
113.022598	7.0
629.364319	96.0
630.371521	17.0
647.373413	38.0
689.388916	999.0
690.393616	413.0
691.395813	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683253
PEPMASS=895.429
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hexA-Mal-Hederagenin (PUT) - 52.3293eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683253
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683253
SCANS=18
629.366394	141.0
630.368774	58.0
647.374878	75.0
648.375671	19.0
689.388916	999.0
690.392273	396.0
691.393127	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683254
PEPMASS=663.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-Medicagenic acid (PUT) - 43.6271eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683254
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683254
SCANS=19
439.3172	447.0
440.320312	67.0
501.319794	393.0
502.322113	61.0
663.371277	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683255
PEPMASS=632.268
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hexA-dhex-Pen-Pen-Pen (or hex-hex-hex-hex-dhex-Mal) Zanhic acid (PUT) - 42.4605eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683255
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683255
SCANS=20
113.024101	999.0
175.027893	133.0
427.694611	103.0
455.313202	319.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683256
PEPMASS=1397.58
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hexA-dhex-Pen-Pen-Pen (or hex-hex-hex-hex-dhex-Mal) Zanhic acid (PUT) - 71.1603eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683256
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683256
SCANS=21
113.0242	350.0
114.026497	10.0
175.024002	212.0
176.027695	4.0
179.056198	6.0
355.087311	66.0
356.090302	4.0
393.018311	2.0
421.542389	2.0
499.306091	6.0
517.31012	17.0
855.38092	6.0
1059.482544	4.0
1059.525024	6.0
1060.491699	5.0
1397.581543	999.0
1398.587769	672.0
1399.587524	292.0
1400.58606	84.0
1401.56543	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683257
PEPMASS=617.262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=HexA-dhex-Pen-Pen-Pen-Zanhic acid (PUT) - 41.8978eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683257
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683257
SCANS=22
337.105499	809.0
455.30719	704.0
455.324402	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683258
PEPMASS=1235.53
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=HexA-dhex-Pen-Pen-Pen-Zanhic acid (PUT) - 65.0835eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683258
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683258
SCANS=23
103.003899	18.0
113.022903	35.0
116.927902	25.0
131.034103	34.0
193.035004	292.0
455.315186	6.0
693.344116	15.0
1235.532349	999.0
1236.539062	537.0
1237.531738	175.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683259
PEPMASS=971.482
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hex-hexA-hederagenin (or hex-hex-hexA-2-hydroxyoleanolic acid) (peak 2) (Put) - 55.1813eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683259
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683259
SCANS=24
99.007896	12.0
101.022797	15.0
113.023003	19.0
113.026001	4.0
119.0364	9.0
139.001404	3.0
423.325195	15.0
471.344604	144.0
472.347687	32.0
513.357605	14.0
567.365723	5.0
585.377991	139.0
586.381897	46.0
603.388428	19.0
629.369385	34.0
630.370483	14.0
747.42749	31.0
791.415588	10.0
809.430176	125.0
810.433472	41.0
971.483521	999.0
972.45752	6.0
972.485596	550.0
973.488098	141.0
974.490906	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683260
PEPMASS=971.479
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hexA-dhex Bayogenin (PUT) - 55.1813eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683260
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683260
SCANS=25
115.042198	5.0
459.352997	10.0
487.344299	9.0
573.378723	10.0
601.372925	25.0
602.371826	10.0
645.36377	83.0
909.474915	34.0
910.473022	11.0
971.482178	999.0
972.484985	517.0
973.48761	124.0
974.480103	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683261
PEPMASS=841.456
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-hex Hederagenin (+ formic acid) (PUT) - 50.3053eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683261
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683261
SCANS=26
633.398621	999.0
634.403015	390.0
635.397888	43.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683262
PEPMASS=540.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hexadecanoyl-hydroxy-sn-glycerophosphocholine (PUT) - 39.0128eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683262
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683262
SCANS=27
224.067993	88.0
255.232605	999.0
256.235291	136.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683264
PEPMASS=452.275
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hexadecanoyl-hydroxy-sn-glyceroethanolamine (PUT) - 34.8161eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683264
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683264
SCANS=29
196.035706	22.0
255.2323	999.0
256.23349	159.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683265
PEPMASS=721.372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glc-Glc-octadecatrienoyl-sn-glycerol (isomer 2) (PUT) - 45.8016eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683265
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683265
SCANS=30
101.023399	96.0
101.026802	44.0
113.027199	15.0
119.034401	81.0
235.080704	156.0
277.217194	999.0
278.220215	143.0
397.135101	315.0
398.136597	27.0
415.145294	102.0
675.409119	134.0
676.39978	45.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683266
PEPMASS=675.375
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glc-Glc-octadecatrienoyl-sn-glycerol (isomer 2) (PUT) - 44.0763eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683266
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683266
SCANS=31
277.215088	94.0
615.387329	999.0
616.39093	410.0
675.40918	57.0
676.410889	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683267
PEPMASS=675.355
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glc-Glc-octadecatrienoyl-sn-glycerol (isomer 1) (PUT) - 44.0764eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683267
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683267
SCANS=32
101.021698	117.0
277.218506	999.0
471.348999	190.0
615.387695	376.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683268
PEPMASS=721.361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glc-Glc-octadecatrienoyl-sn-glycerol (isomer 1) (PUT) - 45.8016eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683268
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683268
SCANS=33
101.025497	111.0
119.033501	84.0
161.0448	22.0
235.079407	125.0
277.216705	999.0
278.221893	161.0
397.132996	275.0
398.143188	16.0
415.148499	43.0
615.387024	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683270
PEPMASS=679.401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hex-Hederagenin (or 2-hydroxyoleanolic acid) (PUT) - 44.2282eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683270
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683270
SCANS=35
471.339813	10.0
633.400574	999.0
634.4021	365.0
635.402588	61.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683271
PEPMASS=647.376
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=HexA-Hederagenin (PUT) - 43.0273eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683271
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683271
SCANS=36
113.023499	36.0
471.344086	303.0
647.379211	999.0
648.381775	384.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683272
PEPMASS=445.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=HexA-Apigenin (or Galangin or Genistein) (PUT) - 34.411eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683272
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683272
SCANS=37
113.024597	25.0
117.034203	13.0
151.003006	17.0
225.054504	21.0
246.369507	15.0
269.046112	999.0
270.048401	126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683275
PEPMASS=339.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=8-Prenylnaringenin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(cc(c2c1O[C@@H](CC2=O)c3ccc(cc3)O)O)O)C
INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1
INCHIAUX=LPEPZZAVFJPLNZ-SFHVURJKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683275
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683275
SCANS=2
119.051598	94.0
219.069397	284.0
220.072495	36.0
233.085907	30.0
245.085007	45.0
339.128113	999.0
340.131409	144.0
341.133698	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683277
PEPMASS=339.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=8-Prenylnaringenin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(cc(c2c1O[C@@H](CC2=O)c3ccc(cc3)O)O)O)C
INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-16(23)19-17(24)10-18(25-20(14)19)12-4-6-13(21)7-5-12/h3-7,9,18,21-23H,8,10H2,1-2H3/t18-/m0/s1
INCHIAUX=LPEPZZAVFJPLNZ-SFHVURJKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683277
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683277
SCANS=4
119.051598	999.0
120.055298	73.0
131.087997	43.0
133.067795	247.0
134.071503	29.0
137.025208	25.0
145.034103	23.0
151.077698	120.0
164.014603	24.0
175.0784	92.0
176.013199	96.0
177.026596	23.0
191.073105	29.0
219.069199	523.0
220.073196	56.0
233.085098	65.0
245.086304	47.0
339.127686	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683283
PEPMASS=253.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Chrysin - 26.25eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683283
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683283
SCANS=10
101.039597	1.0
107.013603	9.0
108.015999	2.0
115.0541	8.0
117.032898	3.0
119.049599	21.0
120.053596	2.0
121.028801	2.0
125.038597	1.0
127.051804	1.0
129.038101	1.0
129.075699	1.0
139.054703	3.0
140.058502	1.0
141.031693	1.0
141.072495	1.0
143.049896	79.0
144.053894	9.0
145.029205	43.0
145.057999	1.0
146.032501	3.0
148.016006	5.0
149.018402	1.0
151.003204	14.0
152.004898	2.0
152.064896	1.0
153.070404	4.0
154.074295	1.0
155.048996	5.0
156.051193	1.0
157.064102	3.0
165.070496	12.0
166.075195	2.0
167.049805	12.0
168.052597	3.0
169.029404	1.0
169.064804	1.0
171.079803	1.0
180.058807	10.0
181.065094	18.0
182.068207	2.0
183.043106	5.0
184.051498	1.0
185.060303	16.0
186.063202	3.0
187.0392	6.0
188.036896	1.0
191.051697	1.0
196.0466	1.0
197.058594	2.0
208.051697	4.0
209.060196	65.0
210.065598	9.0
211.038803	18.0
211.0746	1.0
212.040894	2.0
224.054092	1.0
225.054199	13.0
226.059998	1.0
252.270798	1.0
252.569504	1.0
252.689301	1.0
252.791	1.0
252.983093	2.0
253.050705	999.0
254.053894	144.0
255.056305	21.0
255.631302	1.0
256.041412	1.0
256.065186	1.0
256.951294	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683284
PEPMASS=253.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Chrysin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-6-11(17)15-12(18)8-13(19-14(15)7-10)9-4-2-1-3-5-9/h1-8,16-17H
INCHIAUX=RTIXKCRFFJGDFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683284
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683284
SCANS=11
101.041298	400.0
107.015404	340.0
108.019798	25.0
115.057297	179.0
117.035698	82.0
119.052299	647.0
120.0252	24.0
120.055298	39.0
121.032997	66.0
127.057701	21.0
139.057098	26.0
141.035294	40.0
141.072403	18.0
143.052704	999.0
144.055496	83.0
145.031906	465.0
146.034805	26.0
148.018402	22.0
151.007004	112.0
151.059692	20.0
153.072098	42.0
155.053207	55.0
156.054306	18.0
157.069107	47.0
165.074493	101.0
167.055603	84.0
169.0336	23.0
169.073593	20.0
180.061707	30.0
181.067703	67.0
183.049698	29.0
185.061707	34.0
197.064301	26.0
208.056793	19.0
209.060898	70.0
253.054596	203.0
254.057007	47.0
255.059204	19.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683285
PEPMASS=289.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Catechin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683285
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683285
SCANS=12
95.0532	125.0
97.030998	306.0
108.060204	93.0
109.031998	670.0
110.033302	121.0
121.0308	121.0
123.048798	228.0
125.028297	683.0
135.046799	88.0
137.026794	555.0
139.048492	99.0
149.027405	482.0
150.035507	170.0
151.042603	316.0
159.047104	103.0
160.052399	129.0
163.044693	127.0
167.040298	116.0
175.047394	174.0
179.039505	161.0
188.049194	108.0
189.059097	133.0
199.056503	101.0
203.074799	220.0
205.054306	299.0
215.079803	95.0
221.085999	295.0
227.077103	284.0
229.057205	93.0
245.085602	999.0
246.089996	155.0
247.067398	125.0
271.062012	86.0
289.076904	842.0
290.083588	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683286
PEPMASS=289.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Catechin - 26.25eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15+/m0/s1
INCHIAUX=PFTAWBLQPZVEMU-DZGCQCFKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683286
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683286
SCANS=13
108.019699	80.0
109.028801	999.0
110.037201	74.0
111.004402	33.0
119.046898	33.0
121.028397	274.0
122.036201	247.0
123.012001	27.0
123.045197	739.0
124.014297	23.0
124.049599	69.0
125.0243	696.0
126.023102	21.0
129.035995	18.0
130.044403	26.0
133.031006	56.0
134.042801	20.0
135.044205	113.0
136.417603	22.0
137.023605	577.0
138.030197	47.0
139.040405	48.0
140.042999	21.0
143.049606	31.0
144.054901	24.0
145.026199	54.0
145.065598	37.0
146.035995	43.0
147.0439	45.0
149.024704	366.0
149.056	31.0
150.031494	147.0
151.040405	440.0
152.036804	31.0
158.035706	22.0
159.046097	181.0
160.052002	23.0
160.077393	23.0
161.024094	207.0
161.059601	168.0
162.030106	97.0
163.037704	48.0
163.996902	21.0
164.010895	131.0
165.018097	161.0
166.025604	41.0
167.037201	28.0
171.044601	41.0
172.0513	28.0
173.059692	97.0
174.0354	51.0
175.041397	237.0
176.042801	74.0
177.015396	42.0
177.053604	60.0
179.031403	27.0
183.046005	33.0
183.456497	22.0
184.055206	32.0
185.059998	77.0
187.040695	142.0
188.047897	112.0
189.056198	18.0
199.040207	31.0
199.073807	23.0
201.055206	86.0
202.058304	76.0
203.031693	31.0
203.070999	320.0
205.050201	129.0
206.048599	28.0
213.056	22.0
215.074799	33.0
216.048294	19.0
217.085205	32.0
219.062302	42.0
221.080795	311.0
222.089798	39.0
225.058807	24.0
227.038803	21.0
227.070602	70.0
230.056	41.0
231.030197	40.0
241.049606	38.0
245.046997	46.0
245.0802	169.0
247.061798	49.0
258.048492	20.0
269.042206	43.0
271.059814	37.0
289.070709	53.0
290.076385	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683287
PEPMASS=237.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6-Hydroxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2cc(=O)c3cc(ccc3o2)O
INCHI=InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H
INCHIAUX=GPZYYYGYCRFPBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683287
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683287
SCANS=14
95.015999	14.0
101.042	280.0
102.044998	29.0
107.015999	71.0
108.022003	13.0
125.027	29.0
127.058998	46.0
135.011993	49.0
152.065994	25.0
153.074005	72.0
154.080002	12.0
160.018997	32.0
165.074997	164.0
166.078003	27.0
167.052994	19.0
171.084	17.0
180.061996	146.0
181.069	121.0
182.072006	24.0
193.070007	999.0
194.072998	93.0
195.050995	20.0
197.061005	18.0
207.048004	13.0
208.057007	321.0
209.063995	171.0
210.067993	21.0
235.044998	66.0
236.052002	82.0
237.059998	119.0
238.063004	18.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683288
PEPMASS=237.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6-Hydroxyflavone - 26.25eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2cc(=O)c3cc(ccc3o2)O
INCHI=InChI=1S/C15H10O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-9,16H
INCHIAUX=GPZYYYGYCRFPBU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683288
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683288
SCANS=15
101.038902	13.0
107.015099	6.0
108.0186	6.0
115.0532	3.0
117.034599	4.0
123.002098	4.0
127.054001	35.0
128.0569	6.0
132.021393	3.0
135.007996	12.0
136.011093	2.0
139.052994	4.0
151.054901	5.0
152.061493	23.0
153.070007	66.0
154.076797	4.0
155.048798	7.0
155.770706	2.0
160.015198	16.0
164.055206	3.0
165.069901	110.0
166.073502	24.0
167.050201	15.0
169.068695	6.0
171.079498	11.0
179.050095	7.0
180.057297	134.0
180.668594	3.0
181.065094	181.0
182.069107	16.0
183.042206	8.0
183.075897	4.0
193.065796	999.0
194.069397	129.0
194.608398	2.0
195.043304	25.0
195.074402	8.0
197.061905	13.0
199.075699	32.0
200.077698	8.0
207.042404	14.0
208.052704	341.0
209.014206	3.0
209.059402	253.0
209.586197	3.0
210.063095	45.0
211.037903	3.0
211.065704	7.0
225.052399	3.0
226.062698	4.0
235.038101	135.0
236.045197	91.0
237.054703	436.0
238.059402	55.0
239.065308	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683289
PEPMASS=237.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-Hydroxyflavone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=O=c1cc(-c2ccccc2)oc2cc(O)ccc12
INCHI=InChI=1S/C15H10O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-9,16H
INCHIAUX=MQGPSCMMNJKMHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683289
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683289
SCANS=16
101.042	299.0
103.019997	122.0
104.029999	212.0
115.021004	89.0
115.057999	150.0
117.036003	253.0
132.024002	232.0
135.009995	546.0
139.059006	174.0
143.052994	376.0
144.057999	67.0
145.031998	65.0
152.063995	116.0
153.020996	86.0
153.072998	131.0
160.018005	70.0
165.074005	422.0
166.078003	74.0
167.054001	607.0
168.054993	74.0
169.031998	68.0
180.061996	657.0
181.067993	221.0
193.069	533.0
194.070999	85.0
195.050995	63.0
208.057999	998.0
209.063004	224.0
236.052994	89.0
237.059998	999.0
238.061996	127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683290
PEPMASS=237.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Hydroxyflavone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2c(c(=O)c3ccccc3o2)O
INCHI=InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H
INCHIAUX=HVQAJTFOCKOKIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683290
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683290
SCANS=17
181.064896	19.0
209.057602	16.0
237.052994	999.0
238.056107	116.0
239.059601	9.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683291
PEPMASS=237.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Hydroxyflavone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2c(c(=O)c3ccccc3o2)O
INCHI=InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H
INCHIAUX=HVQAJTFOCKOKIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683291
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683291
SCANS=18
153.069794	60.0
180.057404	294.0
181.064194	496.0
208.051605	91.0
209.055695	312.0
210.059799	55.0
237.052597	999.0
238.054596	126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683292
PEPMASS=237.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Hydroxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2c(c(=O)c3ccccc3o2)O
INCHI=InChI=1S/C15H10O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-9,17H
INCHIAUX=HVQAJTFOCKOKIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683292
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683292
SCANS=19
117.032997	211.0
153.065506	202.0
165.070908	167.0
180.056503	999.0
181.0634	414.0
209.059692	323.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683293
PEPMASS=271.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Naringenin - 25eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683293
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683293
SCANS=20
107.014	257.0
119.051003	999.0
120.055	50.0
145.031006	23.0
151.005005	746.0
152.007004	41.0
161.061996	26.0
165.020996	49.0
169.014999	21.0
177.020996	36.0
187.042999	26.0
227.072998	21.0
271.065002	72.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683297
PEPMASS=271.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Naringenin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H12O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-6,13,16-18H,7H2/t13-/m0/s1
INCHIAUX=FTVWIRXFELQLPI-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683297
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683297
SCANS=24
119.050598	455.0
120.053703	31.0
151.004196	999.0
152.007507	47.0
165.019394	21.0
177.019699	69.0
271.061707	517.0
272.064087	53.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683298
PEPMASS=237.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=4'-Hydroxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc2c(c1)c(=O)cc(o2)c3ccc(cc3)O
INCHI=InChI=1S/C15H10O3/c16-11-7-5-10(6-8-11)15-9-13(17)12-3-1-2-4-14(12)18-15/h1-9,16H
INCHIAUX=SHGLJXBLXNNCTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683298
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683298
SCANS=25
116.029999	3.0
117.018997	2.0
117.039001	999.0
117.367996	2.0
117.389999	2.0
118.041	111.0
119.042999	6.0
161.026001	1.0
165.074005	1.0
180.059006	2.0
193.067993	4.0
195.050995	2.0
209.065994	6.0
210.067993	1.0
219.050003	3.0
236.050995	2.0
237.061996	95.0
238.065994	11.0
239.065994	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683299
PEPMASS=253.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7,4'-Dihydroxyflavone - 25eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3ccc(cc3o2)O)O
INCHI=InChI=1S/C15H10O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-8,16-17H
INCHIAUX=LCAWNFIFMLXZPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683299
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683299
SCANS=26
117.035698	926.0
118.038597	31.0
133.030197	72.0
135.0103	190.0
153.020294	60.0
224.049896	31.0
225.056595	34.0
253.053101	999.0
254.056702	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683300
PEPMASS=283.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone) - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683300
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683300
SCANS=27
104.031403	19.0
107.017502	19.0
132.026093	263.0
133.0298	22.0
134.042007	25.0
135.013702	44.0
142.046295	8.0
143.054993	8.0
151.008499	28.0
154.046707	22.0
155.056	8.0
167.056	39.0
168.062302	17.0
170.042892	8.0
171.051498	8.0
180.063904	10.0
183.050003	30.0
184.058701	42.0
195.051605	98.0
196.057297	44.0
198.037506	17.0
199.044693	8.0
211.047104	327.0
212.052994	80.0
213.055298	9.0
222.038101	10.0
223.047607	168.0
224.053802	91.0
225.057693	11.0
226.034393	68.0
227.038605	10.0
239.042801	958.0
240.049194	256.0
241.052399	33.0
250.035004	14.0
251.041794	13.0
267.038391	999.0
268.045593	850.0
269.048889	95.0
270.049896	9.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683302
PEPMASS=283.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone) - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
INCHI=InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)12-8-21-14-7-10(17)6-13(18)15(14)16(12)19/h2-8,17-18H,1H3
INCHIAUX=WUADCCWRTIWANL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683302
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683302
SCANS=29
132.026001	18.0
133.029999	2.0
135.014008	6.0
151.007996	3.0
153.022995	1.0
167.056	1.0
168.063004	1.0
180.063995	2.0
183.048004	1.0
184.059006	3.0
195.050995	3.0
196.059006	7.0
197.065002	1.0
198.037994	2.0
211.046997	19.0
212.052994	9.0
213.056	2.0
222.039993	1.0
223.046997	21.0
224.054001	25.0
225.059006	3.0
226.033997	18.0
227.037994	3.0
239.042999	155.0
240.050003	67.0
241.052002	8.0
242.056	1.0
250.033997	4.0
267.039001	200.0
268.019012	2.0
268.046997	999.0
268.078003	2.0
269.049011	125.0
270.050995	11.0
271.053986	1.0
283.070007	50.0
284.072998	6.0
285.076996	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683303
PEPMASS=283.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Biochanin A (5,7-dihydroxy-4'-methoxyisoflavone) - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683304
PEPMASS=1087.51
CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=SUMNER
NAME=3-GluA-28-Xyl(1-4)Rha(1-2)Ara Medicagenic acid (NMR) - 59.5317eV [M-H]-
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683306
PEPMASS=1381.61
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glu(1-3)GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR) - 70.5601eV [M-H]-
PI=Sumner
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683308
PEPMASS=1219.53
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-GluA-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR) - 64.4835eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683310
PEPMASS=1205.56
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Medicagenic acid (NMR) - 63.9592eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683312
PEPMASS=421.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Oct-1-en-3-yl Ara (1-6)Glu (NMR) - 33.0683eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCC[C@@H](O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O)C=C
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INCHIAUX=VXNMHZVTDWLWRX-GNRUMFBNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00004683312
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683312
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113.023903	548.0
116.009697	53.0
131.035294	64.0
161.046097	88.0
255.798706	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683313
PEPMASS=269.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apigenin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O)O)O
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INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683313
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683313
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269.052002	823.0
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271.057007	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683315
PEPMASS=281.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pseudobaptigenin - 25eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc2c(cc1c3coc4cc(ccc4c3=O)O)OCO2
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INCHIAUX=KNJNBKINYHZUGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683315
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683315
SCANS=35
223.041199	30.0
224.049301	26.0
225.057098	46.0
251.036606	46.0
252.044205	85.0
253.052795	999.0
254.056198	102.0
279.03241	27.0
281.047699	563.0
282.050995	64.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683316
PEPMASS=281.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pseudobaptigenin - 35eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc2c(cc1c3coc4cc(ccc4c3=O)O)OCO2
INCHI=InChI=1S/C16H10O5/c17-10-2-3-11-14(6-10)19-7-12(16(11)18)9-1-4-13-15(5-9)21-8-20-13/h1-7,17H,8H2
INCHIAUX=KNJNBKINYHZUGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683316
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683316
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117.035698	49.0
132.023697	55.0
133.030197	93.0
135.010101	85.0
161.024704	24.0
167.053101	23.0
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180.0616	24.0
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208.054794	63.0
209.063095	86.0
211.041794	31.0
223.042206	320.0
224.048904	311.0
225.0569	215.0
226.054092	46.0
235.041397	21.0
237.057999	23.0
251.036606	198.0
252.044907	225.0
253.052597	999.0
254.056503	203.0
255.059402	31.0
279.033112	31.0
281.047699	89.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683317
PEPMASS=283.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Prunetin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(c2c(c1)occ(c2=O)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
INCHIAUX=KQMVAGISDHMXJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683317
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683317
SCANS=37
268.039886	47.0
283.063385	999.0
284.067108	117.0
285.069092	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683319
PEPMASS=283.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Prunetin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(c2c(c1)occ(c2=O)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
INCHIAUX=KQMVAGISDHMXJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683319
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683319
SCANS=38
239.036896	39.0
240.042496	26.0
267.031006	31.0
268.040497	999.0
269.044189	125.0
270.047607	20.0
283.063904	562.0
284.066711	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683322
PEPMASS=283.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Prunetin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(c2c(c1)occ(c2=O)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-6-13(18)15-14(7-11)21-8-12(16(15)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
INCHIAUX=KQMVAGISDHMXJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683322
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683322
SCANS=40
211.041794	32.0
223.042694	76.0
224.050003	64.0
226.029999	52.0
239.037598	265.0
240.043793	168.0
267.032196	234.0
268.039703	999.0
269.043915	173.0
270.046906	32.0
283.063995	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683327
PEPMASS=941.512
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol B (NMR) - 52.5eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)([C@@H](CC(C1)(C)C)O)C)C)C)C)(CO)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO)O)O)C(=O)O
INCHI=InChI=1S/C48H78O18/c1-21-29(52)31(54)35(58)40(61-21)65-37-32(55)30(53)24(19-49)62-41(37)66-38-34(57)33(56)36(39(59)60)64-42(38)63-28-12-13-45(5)25(46(28,6)20-50)11-14-48(8)26(45)10-9-22-23-17-43(2,3)18-27(51)44(23,4)15-16-47(22,48)7/h9,21,23-38,40-42,49-58H,10-20H2,1-8H3,(H,59,60)/t21-,23-,24+,25?,26?,27+,28-,29-,30-,31+,32-,33-,34-,35+,36-,37+,38+,40-,41-,42+,44+,45-,46+,47+,48+/m0/s1
INCHIAUX=PTDAHAWQAGSZDD-VJQGOKKYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683327
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683327
SCANS=12
99.009697	16.0
100.014397	9.0
101.024399	13.0
112.987	9.0
113.022797	13.0
113.027298	11.0
119.036201	10.0
143.037292	15.0
163.065308	26.0
180.280899	9.0
205.077194	13.0
247.087997	30.0
256.233185	8.0
265.085297	8.0
457.376099	8.0
462.213593	11.0
604.701721	10.0
879.516418	9.0
923.442627	7.0
923.467896	15.0
934.448303	9.0
941.511597	999.0
942.515076	591.0
943.519226	220.0
944.498718	18.0
1042.866333	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683328
PEPMASS=269.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Genistein - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,16-18H
INCHIAUX=TZBJGXHYKVUXJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683328
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683328
SCANS=43
105.036201	22.0
107.014999	101.0
117.035896	117.0
119.051903	22.0
129.035202	34.0
130.0439	63.0
131.052399	58.0
132.023895	393.0
133.031097	999.0
134.037598	204.0
135.044998	377.0
136.045395	34.0
136.050095	34.0
141.035904	26.0
143.052399	34.0
151.005203	53.0
154.045502	44.0
155.0522	80.0
157.038605	81.0
158.0401	38.0
159.0466	262.0
160.050705	34.0
161.030106	23.0
167.052307	52.0
169.069702	71.0
171.047897	53.0
173.061096	36.0
180.061005	103.0
181.068298	60.0
182.044098	56.0
183.047394	104.0
184.0522	23.0
195.048706	43.0
196.054199	52.0
197.060104	53.0
199.042892	42.0
201.057495	55.0
213.055801	27.0
223.043396	80.0
224.050705	125.0
225.055695	53.0
226.049393	24.0
227.038406	32.0
239.038101	49.0
240.047195	49.0
241.053604	30.0
268.039886	28.0
269.048889	220.0
270.052612	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683329
PEPMASS=431.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Genistin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
INCHIAUX=ZCOLJUOHXJRHDI-CMWLGVBASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683329
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683329
SCANS=44
224.043594	6.0
226.031998	7.0
239.035004	13.0
240.039398	12.0
241.044006	7.0
253.050507	6.0
267.031097	20.0
268.037598	999.0
269.044495	756.0
270.049011	127.0
271.050507	11.0
282.05069	5.0
311.056488	9.0
431.096985	144.0
432.097412	31.0
592.055115	5.0
792.289917	5.0
810.76947	8.0
845.316895	5.0
950.310425	6.0
956.197876	6.0
986.915771	6.0
1026.130005	6.0
1073.567383	6.0
1117.238159	7.0
1156.758179	6.0
1224.553589	7.0
1309.971802	6.0
1333.077515	6.0
1343.277954	7.0
1401.272461	7.0
1413.01355	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683330
PEPMASS=431.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Genistin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
INCHIAUX=ZCOLJUOHXJRHDI-CMWLGVBASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683330
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683330
SCANS=45
132.020203	64.0
133.027206	29.0
135.007797	17.0
155.0522	13.0
159.044403	13.0
181.063904	16.0
183.046097	13.0
195.039307	18.0
196.052704	32.0
201.053299	18.0
211.039307	80.0
212.047897	20.0
213.049896	17.0
223.039902	65.0
224.047699	82.0
225.055298	68.0
226.0289	54.0
227.031097	19.0
239.035797	379.0
240.041397	209.0
241.046204	52.0
267.028595	374.0
268.037598	999.0
269.043304	740.0
270.047607	100.0
281.045013	12.0
679.533325	13.0
1076.380859	13.0
1234.111694	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683331
PEPMASS=431.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Genistin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
INCHIAUX=ZCOLJUOHXJRHDI-CMWLGVBASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683331
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683331
SCANS=46
132.022293	9.0
135.009903	8.0
197.060196	5.0
211.036896	10.0
212.045502	6.0
223.037094	17.0
224.045593	35.0
225.054306	13.0
226.025101	11.0
227.032501	10.0
237.058502	6.0
239.035202	104.0
240.042007	61.0
241.045898	8.0
253.049896	6.0
267.028687	105.0
268.037903	999.0
269.045013	652.0
270.047302	98.0
431.098999	8.0
604.940186	6.0
801.77179	6.0
862.703613	6.0
951.293701	6.0
972.643616	7.0
1011.658875	6.0
1025.205933	7.0
1126.39978	7.0
1167.920654	6.0
1198.86377	7.0
1216.658447	7.0
1239.041382	7.0
1429.677246	7.0
1444.62207	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683332
PEPMASS=431.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Genistin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
INCHIAUX=ZCOLJUOHXJRHDI-CMWLGVBASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683332
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683332
SCANS=47
268.030304	7.0
269.045105	745.0
270.048615	101.0
271.052307	8.0
283.061615	7.0
311.057312	30.0
312.053802	8.0
335.05069	7.0
431.098907	999.0
432.101105	208.0
433.108185	15.0
853.754883	7.0
856.872498	8.0
871.942383	7.0
885.089722	6.0
938.72937	6.0
1037.816528	7.0
1043.029907	7.0
1082.312622	7.0
1082.338989	8.0
1152.926636	7.0
1153.635986	10.0
1177.181641	7.0
1182.817627	7.0
1187.918579	8.0
1191.54541	8.0
1211.332764	7.0
1218.48291	10.0
1252.697632	7.0
1301.364014	7.0
1310.690796	7.0
1319.884766	8.0
1398.638306	7.0
1448.712646	7.0
1460.097412	7.0
1463.347534	8.0
1489.016479	8.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683333
PEPMASS=431.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Genistin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2coc3cc(cc(c3c2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-7-15-18(26)19(27)20(28)21(31-15)30-11-5-13(24)16-14(6-11)29-8-12(17(16)25)9-1-3-10(23)4-2-9/h1-6,8,15,18-24,26-28H,7H2/t15-,18-,19+,20-,21-/m1/s1
INCHIAUX=ZCOLJUOHXJRHDI-CMWLGVBASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683333
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683333
SCANS=48
239.034805	9.0
253.055405	11.0
268.037598	390.0
269.045105	999.0
270.047913	133.0
271.051392	12.0
283.061096	16.0
311.055908	34.0
431.098511	969.0
431.161102	7.0
432.102386	204.0
433.107391	15.0
613.495483	7.0
638.796692	7.0
798.107605	7.0
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869.532227	8.0
920.88562	9.0
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1005.276978	9.0
1050.07959	8.0
1103.28186	8.0
1128.186523	8.0
1141.91333	9.0
1188.520752	8.0
1215.348022	8.0
1226.127075	13.0
1249.484863	10.0
1254.432739	9.0
1257.695068	8.0
1258.13208	8.0
1275.255493	10.0
1293.200684	8.0
1370.442749	9.0
1390.706665	8.0
1396.448486	8.0
1400.100586	9.0
1452.637695	8.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683341
PEPMASS=227.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Resveratrol - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1/C=C/c2cc(cc(c2)O)O)O
INCHI=InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
INCHIAUX=LUKBXSAWLPMMSZ-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683341
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683341
SCANS=51
119.051498	24.0
141.072693	27.0
143.052094	140.0
157.067398	34.0
159.083801	40.0
182.075104	23.0
183.082504	71.0
185.063705	241.0
186.065506	29.0
227.074707	999.0
228.077393	101.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683345
PEPMASS=609.142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Rutin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(c(c5)O)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=IKGXIBQEEMLURG-NVPNHPEKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683345
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683345
SCANS=53
178.998001	5.0
227.033997	5.0
241.014008	14.0
242.020996	19.0
243.026993	11.0
245.009003	11.0
246.011993	4.0
255.029007	15.0
256.032013	4.0
270.015991	136.0
271.022003	113.0
272.026001	28.0
273.002991	5.0
273.035004	6.0
283.02301	6.0
285.039001	4.0
298.01001	122.0
299.018005	260.0
300.026001	999.0
301.03299	504.0
302.036011	59.0
303.039001	7.0
311.018005	4.0
313.033997	10.0
341.028015	11.0
342.029999	4.0
343.044006	10.0
579.132019	6.0
607.125977	20.0
608.130981	12.0
609.142029	151.0
610.14502	34.0
611.146973	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683347
PEPMASS=407.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6,8-Diprenylnaringenin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(c(c2c(c1O)C(=O)C[C@H](O2)c3ccc(cc3)O)CC=C(C)C)O)C
INCHI=InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3/t21-/m0/s1
INCHIAUX=HCNLDGTUMBOHKT-NRFANRHFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683347
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683347
SCANS=54
287.128204	98.0
288.130402	27.0
407.186005	999.0
408.188812	190.0
409.191315	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683349
PEPMASS=407.186
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6,8-Diprenylnaringenin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(c(c2c(c1O)C(=O)C[C@H](O2)c3ccc(cc3)O)CC=C(C)C)O)C
INCHI=InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3/t21-/m0/s1
INCHIAUX=HCNLDGTUMBOHKT-NRFANRHFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683349
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683349
SCANS=55
407.185791	999.0
408.188385	196.0
409.191986	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683351
PEPMASS=407.185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6,8-Diprenylnaringenin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(c(c2c(c1O)C(=O)C[C@H](O2)c3ccc(cc3)O)CC=C(C)C)O)C
INCHI=InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3/t21-/m0/s1
INCHIAUX=HCNLDGTUMBOHKT-NRFANRHFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683351
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683351
SCANS=56
119.0504	298.0
133.063004	26.0
219.139297	26.0
243.138306	125.0
244.071594	45.0
259.133789	47.0
261.150787	45.0
287.127686	999.0
288.131195	144.0
301.146088	64.0
313.142487	54.0
407.185211	520.0
408.187714	73.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683352
PEPMASS=407.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6,8-Diprenylnaringenin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(c(c2c(c1O)C(=O)C[C@H](O2)c3ccc(cc3)O)CC=C(C)C)O)C
INCHI=InChI=1S/C25H28O5/c1-14(2)5-11-18-23(28)19(12-6-15(3)4)25-22(24(18)29)20(27)13-21(30-25)16-7-9-17(26)10-8-16/h5-10,21,26,28-29H,11-13H2,1-4H3/t21-/m0/s1
INCHIAUX=HCNLDGTUMBOHKT-NRFANRHFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683352
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683352
SCANS=57
119.050102	999.0
120.0522	112.0
133.067703	97.0
219.136093	56.0
229.066498	75.0
243.1353	122.0
245.089798	58.0
259.131805	59.0
287.126587	282.0
288.131714	56.0
301.143402	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683353
PEPMASS=339.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6-Prenylnaringenin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(cc2c(c1O)C(=O)CC(O2)c3ccc(cc3)O)O)C
INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3
INCHIAUX=YHWNASRGLKJRJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683353
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683353
SCANS=58
119.051498	999.0
120.055298	95.0
131.087799	40.0
133.066895	155.0
134.071304	21.0
137.024994	24.0
151.078705	90.0
175.078094	95.0
176.013901	67.0
191.074097	29.0
219.068893	583.0
220.072495	71.0
233.0849	69.0
245.086502	42.0
339.128113	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683360
PEPMASS=353.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Sinapoyl malate-4'-methyl ester (NMR) - 26.8632eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1c(c(c(cc1/C=C/C(=O)OC(CC(=O)OC)C(=O)O)OC)O)OC
INCHI=InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)19)4-5-13(17)25-12(16(20)21)8-14(18)24-3/h4-7,12,19H,8H2,1-3H3,(H,20,21)/b5-4+
INCHIAUX=YAPSBOBZXRDEJO-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683360
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683360
SCANS=27
129.023407	999.0
130.088501	79.0
147.035706	60.0
149.026093	107.0
164.053696	89.0
179.0755	53.0
190.033005	141.0
205.059799	176.0
223.072205	72.0
272.28299	48.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683361
PEPMASS=339.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6-Prenylnaringenin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(cc2c(c1O)C(=O)CC(O2)c3ccc(cc3)O)O)C
INCHI=InChI=1S/C20H20O5/c1-11(2)3-8-14-15(22)9-18-19(20(14)24)16(23)10-17(25-18)12-4-6-13(21)7-5-12/h3-7,9,17,21-22,24H,8,10H2,1-2H3
INCHIAUX=YHWNASRGLKJRJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683361
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683361
SCANS=61
119.051598	74.0
219.069107	240.0
220.072006	30.0
233.085602	26.0
245.0849	36.0
339.128113	999.0
340.131195	128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683363
PEPMASS=347.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Cohumulone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
INCHI=InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3
INCHIAUX=DRSITEVYZGOOQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683363
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683363
SCANS=62
165.056503	151.0
193.047806	204.0
207.065002	385.0
235.061798	999.0
235.099899	213.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683364
PEPMASS=353.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Sinapoyl malate-1'-methyl ester (NMR) - 26.8638eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1c(c(c(cc1/C=C/C(=O)OC(CC(=O)O)C(=O)OC)OC)O)OC
INCHI=InChI=1S/C16H18O9/c1-22-10-6-9(7-11(23-2)15(10)20)4-5-14(19)25-12(8-13(17)18)16(21)24-3/h4-7,12,20H,8H2,1-3H3,(H,17,18)/b5-4+
INCHIAUX=UBQMBIFYXNOHMG-SNAWJCMRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683364
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683364
SCANS=29
115.0065	22.0
117.037003	8.0
119.017601	91.0
119.056602	8.0
120.0084	8.0
120.018204	7.0
121.032799	98.0
122.032303	5.0
128.036499	4.0
129.021103	28.0
132.026901	13.0
133.031296	6.0
146.048706	5.0
146.729996	6.0
147.013107	49.0
147.034698	198.0
147.049805	31.0
148.036804	9.0
149.028793	360.0
149.032806	20.0
150.031799	37.0
161.031494	5.0
162.040604	7.0
164.052994	487.0
165.021896	8.0
165.055695	36.0
165.882904	5.0
175.008408	318.0
176.0112	49.0
178.022797	4.0
178.032898	4.0
179.045502	4.0
179.076401	68.0
189.020599	12.0
189.061005	5.0
190.0327	948.0
190.069199	4.0
191.036697	93.0
193.059402	8.0
195.094406	4.0
203.042099	5.0
205.057404	999.0
205.772202	5.0
206.059692	99.0
207.061996	11.0
208.041199	7.0
217.047897	6.0
218.061996	7.0
223.068604	169.0
223.086594	8.0
224.072998	18.0
233.069901	6.0
234.073303	12.0
235.081299	23.0
240.080505	4.0
250.060394	4.0
250.068298	7.0
251.079193	91.0
251.087097	5.0
252.077301	8.0
261.063995	11.0
261.075104	3.0
263.076904	10.0
263.086487	6.0
279.037689	5.0
279.078186	53.0
280.077606	9.0
282.099213	5.0
286.867096	3.0
295.066711	20.0
307.079193	5.0
309.786102	4.0
310.09079	6.0
310.102386	12.0
322.085693	4.0
322.097504	12.0
323.063812	68.0
324.070007	9.0
325.068909	5.0
338.083588	6.0
338.094604	6.0
354.127014	5.0
400.63089	8.0
673.567383	5.0
740.203186	4.0
938.758301	4.0
1914.616455	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683367
PEPMASS=347.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Cohumulone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
INCHI=InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3
INCHIAUX=DRSITEVYZGOOQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683367
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683367
SCANS=64
235.062195	206.0
278.115509	999.0
279.120605	148.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683368
PEPMASS=347.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Cohumulone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)C(=O)C1=C(C(=C(C(C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
INCHI=InChI=1S/C20H28O5/c1-11(2)7-8-14-17(22)15(16(21)13(5)6)19(24)20(25,18(14)23)10-9-12(3)4/h7,9,13,22-23,25H,8,10H2,1-6H3
INCHIAUX=DRSITEVYZGOOQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683368
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683368
SCANS=65
223.064102	124.0
235.061005	789.0
236.065201	159.0
278.115509	999.0
279.115509	136.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683369
PEPMASS=361.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Humulone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
INCHI=InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1
INCHIAUX=VMSLCPKYRPDHLN-OAQYLSRUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683369
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683369
SCANS=66
178.718796	81.0
236.051193	95.0
251.088699	98.0
262.148987	110.0
292.132202	999.0
293.134003	191.0
361.196106	150.0
362.21051	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683370
PEPMASS=361.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Humulone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)CC(=O)C1=C(C(=C([C@@](C1=O)(CC=C(C)C)O)O)CC=C(C)C)O
INCHI=InChI=1S/C21H30O5/c1-12(2)7-8-15-18(23)17(16(22)11-14(5)6)20(25)21(26,19(15)24)10-9-13(3)4/h7,9,14,23-24,26H,8,10-11H2,1-6H3/t21-/m1/s1
INCHIAUX=VMSLCPKYRPDHLN-OAQYLSRUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683370
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683370
SCANS=67
292.129913	738.0
361.200195	999.0
362.209991	366.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683371
PEPMASS=285.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Luteolin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-6,16-19H
INCHIAUX=IQPNAANSBPBGFQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683371
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683371
SCANS=68
107.017303	43.0
133.033096	80.0
139.055603	10.0
149.028702	20.0
151.007706	40.0
159.046402	10.0
169.022598	9.0
173.064194	8.0
175.043793	24.0
183.046707	28.0
198.039795	9.0
201.030594	9.0
217.057297	24.0
223.047195	10.0
226.036102	10.0
227.041	27.0
229.056702	10.0
241.058304	12.0
243.038101	25.0
255.037094	999.0
256.039795	135.0
257.046387	29.0
267.038391	9.0
283.024689	10.0
285.048187	239.0
286.053101	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683379
PEPMASS=279.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=9Z,12Z-Linoleic acid (NMR) - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
INCHIAUX=OYHQOLUKZRVURQ-HZJYTTRNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683379
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683379
SCANS=38
279.233002	999.0
280.235809	153.0
281.238892	8.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683380
PEPMASS=279.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=9Z,12Z-Linoleic acid (NMR) - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6-,10-9-
INCHIAUX=OYHQOLUKZRVURQ-HZJYTTRNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683380
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683380
SCANS=39
128.010101	2.0
261.222412	6.0
279.232788	999.0
279.281891	3.0
280.235291	162.0
281.237793	9.0
1121.722656	1.0
1211.108032	2.0
1323.579224	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683385
PEPMASS=255.232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Palmitic acid (NMR) - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=OC(=O)CCCCCCCCCCCCCCC
INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683385
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683385
SCANS=44
237.221405	58.0
255.231705	999.0
256.234985	128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683386
PEPMASS=237.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5-Hydroxyflavone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2cc(=O)c3c(cccc3o2)O
INCHI=InChI=1S/C15H10O3/c16-11-7-4-8-13-15(11)12(17)9-14(18-13)10-5-2-1-3-6-10/h1-9,16H
INCHIAUX=IYBLVRRCNVHZQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683386
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683386
SCANS=69
135.011902	216.0
237.060898	999.0
238.064194	141.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683387
PEPMASS=255.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Palmitic acid (NMR) - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=OC(=O)CCCCCCCCCCCCCCC
INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683387
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683387
SCANS=45
255.233307	999.0
256.236298	112.0
257.238495	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683388
PEPMASS=151.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2,4-Dihydroxyacetophenone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683388
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683388
SCANS=70
107.052902	43.0
109.0326	136.0
135.012405	59.0
151.044296	999.0
152.047699	85.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683389
PEPMASS=255.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Palmitic acid (NMR) - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=OC(=O)CCCCCCCCCCCCCCC
INCHI=InChI=1S/C16H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h2-15H2,1H3,(H,17,18)
INCHIAUX=IPCSVZSSVZVIGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683389
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683389
SCANS=46
237.221405	4.0
238.222198	1.0
255.233093	999.0
256.235596	126.0
257.236908	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683390
PEPMASS=769.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=SUMNER
NAME=4'-O-(2'-E-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR) - 32.3054eV [M+H]+
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)OC(=O)/C=C/c1ccc(cc1)O)O)O)C(=O)O)O)O
INCHI=InChI=1S/C36H32O19/c37-16-6-1-14(2-7-16)3-10-23(41)52-31-27(44)25(42)30(34(48)49)54-36(31)55-32-28(45)26(43)29(33(46)47)53-35(32)50-18-8-4-15(5-9-18)21-13-20(40)24-19(39)11-17(38)12-22(24)51-21/h1-13,25-32,35-39,42-45H,(H,46,47)(H,48,49)/b10-3+/t25-,26-,27-,28-,29-,30-,31+,32+,35+,36-/m0/s1
INCHIAUX=NCJNNMWJQIKYLO-FRVSQPBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683390
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683390
SCANS=47
230.056396	80.0
259.060791	25.0
269.042786	31.0
271.060699	999.0
272.062592	154.0
305.064789	48.0
323.075989	138.0
324.076294	18.0
447.092499	73.0
447.123413	17.0
448.097809	25.0
769.155518	18.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683391
PEPMASS=151.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2,4-Dihydroxyacetophenone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=O)c1ccc(cc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)7-3-2-6(10)4-8(7)11/h2-4,10-11H,1H3
INCHIAUX=SULYEHHGGXARJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683391
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683391
SCANS=71
107.053001	367.0
108.025002	106.0
109.031998	999.0
110.035004	58.0
133.033005	67.0
135.011993	539.0
136.018005	59.0
151.044006	530.0
152.046997	58.0
153.026001	124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683392
PEPMASS=153.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2,5-Dihydroxybenzoic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1O)C(=O)O)O
INCHI=InChI=1S/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683392
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683392
SCANS=72
108.026001	999.0
109.033997	952.0
110.037003	56.0
123.013	29.0
153.026001	786.0
154.029007	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683393
PEPMASS=151.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2,6-Dihydroxyacetophenone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=O)c1c(cccc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
INCHIAUX=YPTJKHVBDCRKNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683393
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683393
SCANS=73
107.052002	32.0
109.031998	999.0
110.035004	61.0
133.031006	109.0
135.011002	735.0
136.014008	39.0
151.042999	525.0
152.046005	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683396
PEPMASS=151.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2,6-Dihydroxyacetophenone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=O)c1c(cccc1O)O
INCHI=InChI=1S/C8H8O3/c1-5(9)8-6(10)3-2-4-7(8)11/h2-4,10-11H,1H3
INCHIAUX=YPTJKHVBDCRKNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683396
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683396
SCANS=75
109.031601	84.0
135.011307	86.0
151.043198	999.0
152.046494	61.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683397
PEPMASS=767.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=4'-O-(2'-E-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR) - 47.5185eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)OC(=O)/C=C/c1ccc(cc1)O)O)O)C(=O)O)O)O
INCHI=InChI=1S/C36H32O19/c37-16-6-1-14(2-7-16)3-10-23(41)52-31-27(44)25(42)30(34(48)49)54-36(31)55-32-28(45)26(43)29(33(46)47)53-35(32)50-18-8-4-15(5-9-18)21-13-20(40)24-19(39)11-17(38)12-22(24)51-21/h1-13,25-32,35-39,42-45H,(H,46,47)(H,48,49)/b10-3+/t25-,26-,27-,28-,29-,30-,31+,32+,35+,36-/m0/s1
INCHIAUX=NCJNNMWJQIKYLO-FRVSQPBBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683397
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683397
SCANS=49
99.008102	137.0
100.010696	2.0
111.009499	6.0
113.0242	236.0
114.025902	3.0
115.003197	21.0
117.034401	11.0
119.049797	234.0
120.053398	12.0
129.018997	7.0
133.013504	7.0
139.003006	3.0
145.0298	30.0
149.022507	4.0
151.002808	2.0
157.013306	37.0
163.039795	736.0
164.041702	57.0
175.024307	110.0
193.033203	35.0
201.041306	2.0
217.033997	3.0
225.050507	4.0
225.057098	2.0
229.048492	17.0
268.034302	16.0
269.045013	999.0
270.048309	156.0
271.046112	44.0
289.055511	45.0
311.055786	2.0
315.035797	10.0
321.059906	6.0
333.045197	342.0
334.048798	35.0
335.047913	4.0
339.068115	4.0
351.056488	150.0
352.057404	8.0
427.066711	10.0
435.096008	2.0
497.091797	57.0
498.089813	4.0
1129.75354	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683398
PEPMASS=237.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2'-Hydroxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc2c(c1)c(=O)cc(o2)c3ccccc3O
INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H
INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683398
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683398
SCANS=76
117.033997	999.0
118.037003	61.0
209.059998	49.0
237.054993	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683399
PEPMASS=237.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2'-Hydroxyflavone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc2c(c1)c(=O)cc(o2)c3ccccc3O
INCHI=InChI=1S/C15H10O3/c16-12-7-3-1-5-10(12)15-9-13(17)11-6-2-4-8-14(11)18-15/h1-9,16H
INCHIAUX=ZZLQHXCRRMUGQJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683399
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683399
SCANS=77
117.034203	436.0
118.037102	30.0
209.060104	63.0
237.054993	999.0
238.057999	116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683400
PEPMASS=175.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=4-Methylumbelliferone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=Cc1cc(=O)oc2c1ccc(c2)O
INCHI=InChI=1S/C10H8O3/c1-6-4-10(12)13-9-5-7(11)2-3-8(6)9/h2-5,11H,1H3
INCHIAUX=HSHNITRMYYLLCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683400
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683400
SCANS=78
103.057999	46.0
105.038002	172.0
109.032997	31.0
117.038002	24.0
119.054001	999.0
120.056999	68.0
123.049004	202.0
130.046997	89.0
131.054001	265.0
132.024994	58.0
132.057999	34.0
133.033997	876.0
134.037003	68.0
147.050003	403.0
148.052994	35.0
175.044998	475.0
176.048996	46.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683402
PEPMASS=167.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5-Methoxysalicylic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(c(c1)C(=O)O)O
INCHI=InChI=1S/C8H8O4/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,9H,1H3,(H,10,11)
INCHIAUX=IZZIWIAOVZOBLF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683402
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683402
SCANS=80
95.013	24.0
108.023003	999.0
109.026001	56.0
123.010002	30.0
152.013	758.0
153.016006	54.0
167.035995	524.0
168.039993	49.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683403
PEPMASS=799.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=SUMNER
NAME=4'-O-(2'-E-Feruloyl GluA(1-2)GluA) Apigenin (NMR) - 32.9807eV [M+H]+
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O)C(=O)O)O)O
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INCHIAUX=LNCLTICCQWMCNS-OJBICJBZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683403
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683403
SCANS=50
260.067291	232.0
261.072296	45.0
271.060089	999.0
272.062988	137.0
273.070587	22.0
299.053192	21.0
335.076813	54.0
336.079712	15.0
353.086792	166.0
354.0896	25.0
447.092896	111.0
448.094208	25.0
799.172485	27.0
800.169373	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683404
PEPMASS=339.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Desmethylxanthohumol - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(cc(c(c1O)C(=O)/C=C/c2ccc(cc2)O)O)O)C
INCHI=InChI=1S/C20H20O5/c1-12(2)3-9-15-17(23)11-18(24)19(20(15)25)16(22)10-6-13-4-7-14(21)8-5-13/h3-8,10-11,21,23-25H,9H2,1-2H3/b10-6+
INCHIAUX=FUSADYLVRMROPL-UXBLZVDNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683404
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683404
SCANS=81
107.049004	22.0
109.065002	66.0
119.049004	999.0
120.052002	70.0
131.085007	29.0
132.091995	21.0
133.065002	208.0
134.067993	27.0
145.029007	24.0
149.061005	25.0
151.076004	106.0
175.074005	91.0
176.009003	102.0
177.016006	32.0
190.024994	22.0
191.070999	33.0
219.063995	702.0
220.067001	115.0
233.080994	95.0
245.080002	57.0
246.089005	23.0
339.121002	85.0
340.127014	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683405
PEPMASS=797.156
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=4'-O-(2'-E-Feruloyl GluA(1-2)GluA) Apigenin (NMR) - 48.6439eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)OC(=O)/C=C/c1ccc(c(c1)OC)O)O)O)C(=O)O)O)O
INCHI=InChI=1S/C37H34O20/c1-51-22-10-14(2-8-18(22)39)3-9-24(42)54-32-28(45)26(43)31(35(49)50)56-37(32)57-33-29(46)27(44)30(34(47)48)55-36(33)52-17-6-4-15(5-7-17)21-13-20(41)25-19(40)11-16(38)12-23(25)53-21/h2-13,26-33,36-40,43-46H,1H3,(H,47,48)(H,49,50)/b9-3+/t26-,27-,28-,29-,30-,31-,32+,33+,36+,37-/m0/s1
INCHIAUX=LNCLTICCQWMCNS-OJBICJBZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683405
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683405
SCANS=51
99.008202	131.0
100.0103	1.0
101.027	2.0
103.002602	7.0
109.031403	1.0
111.0093	9.0
112.0121	1.0
113.008698	1.0
113.0242	280.0
114.0271	13.0
115.0028	23.0
117.020302	2.0
117.0345	25.0
129.018997	7.0
131.031906	3.0
131.036102	2.0
133.014603	18.0
134.033096	2.0
134.037003	257.0
135.040604	19.0
137.025696	1.0
141.019806	2.0
149.023804	4.0
149.060501	39.0
150.061905	1.0
151.002899	5.0
157.013702	42.0
160.015503	5.0
175.024002	118.0
176.023193	2.0
176.029099	3.0
178.026703	10.0
193.050293	711.0
194.053299	77.0
195.055405	3.0
201.045105	2.0
217.035904	10.0
225.055099	17.0
227.034698	3.0
235.042099	2.0
243.052704	4.0
245.028397	3.0
259.058411	16.0
263.042511	6.0
268.037689	27.0
269.045288	999.0
270.047791	155.0
271.047302	47.0
272.047913	1.0
289.054596	40.0
290.058105	2.0
311.060211	1.0
315.035095	18.0
333.04541	344.0
334.048889	37.0
351.056213	105.0
352.058502	15.0
367.076904	1.0
369.081696	24.0
370.085785	1.0
383.066986	3.0
384.069885	1.0
427.064514	12.0
428.066711	2.0
527.10321	40.0
528.103821	7.0
603.093018	3.0
1143.104126	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683406
PEPMASS=353.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Xanthohumol - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(cc(c(c1O)C(=O)/C=C/c2ccc(cc2)O)OC)O)C
INCHI=InChI=1S/C21H22O5/c1-13(2)4-10-16-18(24)12-19(26-3)20(21(16)25)17(23)11-7-14-5-8-15(22)9-6-14/h4-9,11-12,22,24-25H,10H2,1-3H3/b11-7+
INCHIAUX=ORXQGKIUCDPEAJ-YRNVUSSQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683406
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683406
SCANS=82
119.050301	239.0
233.081696	682.0
234.084793	68.0
295.060486	29.0
353.138885	999.0
354.141907	154.0
355.144592	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683410
PEPMASS=167.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Vanillic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(ccc1O)C(=O)O
INCHI=InChI=1S/C8H8O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-4,9H,1H3,(H,10,11)
INCHIAUX=WKOLLVMJNQIZCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683410
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683410
SCANS=84
108.022903	467.0
123.044098	363.0
152.011597	999.0
167.035294	558.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683416
PEPMASS=413.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Lupulone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)CC(=O)C1=C(C(C(=O)C(=C1O)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O
INCHI=InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28,30H,10,13-15H2,1-8H3
INCHIAUX=WPVSVIXDXMNGGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683416
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683416
SCANS=87
301.144501	61.0
344.197906	52.0
413.269287	999.0
414.272614	191.0
415.273804	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683417
PEPMASS=767.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=4'-O-(2'-Z-Coumaroyl GluA)(1-2)GluA) Apigenin (NMR) - 47.5199eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)OC(=O)/C=C\c1ccc(cc1)O)O)O)C(=O)O)O)O
INCHI=InChI=1S/C36H32O19/c37-16-6-1-14(2-7-16)3-10-23(41)52-31-27(44)25(42)30(34(48)49)54-36(31)55-32-28(45)26(43)29(33(46)47)53-35(32)50-18-8-4-15(5-9-18)21-13-20(40)24-19(39)11-17(38)12-22(24)51-21/h1-13,25-32,35-39,42-45H,(H,46,47)(H,48,49)/b10-3-/t25-,26-,27-,28-,29-,30-,31+,32+,35+,36-/m0/s1
INCHIAUX=NCJNNMWJQIKYLO-WYFUIKBSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683417
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683417
SCANS=57
99.014099	195.0
113.024399	258.0
119.049896	317.0
163.039597	557.0
269.046387	999.0
270.050293	143.0
333.045013	287.0
351.057892	177.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683418
PEPMASS=413.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Lupulone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)CC(=O)C1=C(C(C(=O)C(=C1O)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O
INCHI=InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28,30H,10,13-15H2,1-8H3
INCHIAUX=WPVSVIXDXMNGGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683418
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683418
SCANS=88
233.081802	148.0
275.128601	25.0
276.135895	49.0
287.127808	26.0
289.144104	80.0
301.144409	999.0
302.147705	141.0
329.178711	27.0
344.19809	89.0
345.202698	20.0
369.279297	31.0
413.269287	215.0
414.272095	53.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683420
PEPMASS=413.269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Lupulone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)CC(=O)C1=C(C(C(=O)C(=C1O)CC=C(C)C)(CC=C(C)C)CC=C(C)C)O
INCHI=InChI=1S/C26H38O4/c1-16(2)9-10-20-23(28)22(21(27)15-19(7)8)25(30)26(24(20)29,13-11-17(3)4)14-12-18(5)6/h9,11-12,19,28,30H,10,13-15H2,1-8H3
INCHIAUX=WPVSVIXDXMNGGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683420
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683420
SCANS=89
413.269287	999.0
414.272491	209.0
415.275513	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683424
PEPMASS=455.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Boswellic acid, alpha - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C
INCHI=InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1
INCHIAUX=BZXULBWGROURAF-IKNLXHIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683424
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683424
SCANS=91
453.342102	285.0
454.344513	104.0
455.357086	999.0
456.360199	293.0
457.363098	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683425
PEPMASS=455.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Boswellic acid, alpha - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C
INCHI=InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1
INCHIAUX=BZXULBWGROURAF-IKNLXHIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683425
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683425
SCANS=92
453.34201	195.0
454.34491	75.0
455.356506	999.0
456.360291	300.0
457.363098	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683426
PEPMASS=1067.54
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Rha-Gal-GluA-22-DDMP Soyasaponenol B (NMR) - 58.7829eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)([C@@H](CC(C1)(C)C)OC1OC(=C(C(=O)C1)O)C)C)C)C)C)(CO)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)O)O)CO)O)O)C(=O)O
INCHI=InChI=1S/C54H84O21/c1-23-34(58)27(57)18-33(68-23)71-32-20-49(3,4)19-26-25-10-11-30-51(6)14-13-31(52(7,22-56)29(51)12-15-54(30,9)53(25,8)17-16-50(26,32)5)72-48-44(40(64)39(63)42(73-48)45(66)67)75-47-43(38(62)36(60)28(21-55)70-47)74-46-41(65)37(61)35(59)24(2)69-46/h10,24,26,28-33,35-44,46-48,55-56,58-65H,11-22H2,1-9H3,(H,66,67)/t24-,26-,28+,29?,30?,31-,32+,33?,35-,36-,37+,38-,39-,40-,41+,42-,43+,44+,46-,47-,48+,50+,51-,52+,53+,54+/m0/s1
INCHIAUX=ONAAMCDHQSWPDU-NVXZJFILSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683426
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683426
SCANS=61
1067.540039	999.0
1068.546997	561.0
1069.552979	190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683427
PEPMASS=455.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Boswellic acid, alpha - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C
INCHI=InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1
INCHIAUX=BZXULBWGROURAF-IKNLXHIFSA-N
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SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683427
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683427
SCANS=93
453.341888	344.0
454.344513	116.0
455.3573	999.0
456.360596	296.0
457.363312	16.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683428
PEPMASS=455.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Boswellic acid, alpha - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C
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INCHIAUX=BZXULBWGROURAF-IKNLXHIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683428
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683428
SCANS=94
375.308197	61.0
377.322815	77.0
409.311096	62.0
409.3508	68.0
437.343414	68.0
453.341614	70.0
455.356812	999.0
456.360107	281.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683429
PEPMASS=633.401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-GluA Soyasapogenol B (NMR) - 42.5041eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)([C@@H](CC(C1)(C)C)O)C)C)C)C)(CO)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O
INCHI=InChI=1S/C36H58O9/c1-31(2)16-20-19-8-9-22-33(4)12-11-24(44-30-27(41)25(39)26(40)28(45-30)29(42)43)34(5,18-37)21(33)10-13-36(22,7)35(19,6)15-14-32(20,3)23(38)17-31/h8,20-28,30,37-41H,9-18H2,1-7H3,(H,42,43)/t20-,21?,22?,23+,24-,25-,26-,27+,28-,30+,32+,33-,34+,35+,36+/m0/s1
INCHIAUX=NARQRJFIZNOSJV-JMMGJMLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683429
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683429
SCANS=62
113.023697	135.0
633.400574	999.0
634.402527	368.0
635.406616	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683430
PEPMASS=455.359
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Boswellic acid, alpha - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@]12CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@H]([C@]5(C)C(=O)O)O)C)C)[C@@H]1CC(CC2)(C)C)C
INCHI=InChI=1S/C30H48O3/c1-25(2)14-15-26(3)16-17-28(5)19(20(26)18-25)8-9-21-27(4)12-11-23(31)30(7,24(32)33)22(27)10-13-29(21,28)6/h8,20-23,31H,9-18H2,1-7H3,(H,32,33)/t20-,21+,22+,23+,26+,27+,28+,29+,30+/m0/s1
INCHIAUX=BZXULBWGROURAF-IKNLXHIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683430
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683430
SCANS=95
377.3255	411.0
409.312988	244.0
409.354706	522.0
437.339996	599.0
455.359314	999.0
456.358795	231.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683431
PEPMASS=759.434
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glucuronyl-22-DDMP Soyasapogenol B (NMR) - 47.2306eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)([C@@H](CC(C1)(C)C)O[C@H]1OC(=C(C(=O)C1)O)C)C)C)C)C)(CO)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O
INCHI=InChI=1S/C42H64O12/c1-21-30(45)24(44)17-29(51-21)52-28-19-37(2,3)18-23-22-9-10-26-39(5)13-12-27(53-36-33(48)31(46)32(47)34(54-36)35(49)50)40(6,20-43)25(39)11-14-42(26,8)41(22,7)16-15-38(23,28)4/h9,23,25-29,31-34,36,43,45-48H,10-20H2,1-8H3,(H,49,50)/t23-,25?,26?,27-,28+,29+,31-,32-,33+,34-,36+,38+,39-,40+,41+,42+/m0/s1
INCHIAUX=JNXGVLRHSYOTKM-AIGSDHBOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683431
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683431
SCANS=63
113.024696	169.0
125.024696	42.0
175.025497	30.0
659.418396	35.0
759.434387	999.0
760.436218	430.0
761.438721	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683432
PEPMASS=921.495
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-(Glucosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR) - 53.3081eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)([C@@H](CC(C1)(C)C)O[C@H]1OC(=C(C(=O)C1)O)C)C)C)C)C)(CO)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)C(=O)O
INCHI=InChI=1S/C48H74O17/c1-22-32(52)25(51)17-31(60-22)62-30-19-43(2,3)18-24-23-9-10-28-45(5)13-12-29(46(6,21-50)27(45)11-14-48(28,8)47(23,7)16-15-44(24,30)4)63-42-39(36(56)35(55)38(64-42)40(58)59)65-41-37(57)34(54)33(53)26(20-49)61-41/h9,24,26-31,33-39,41-42,49-50,52-57H,10-21H2,1-8H3,(H,58,59)/t24-,26+,27?,28?,29-,30+,31+,33+,34-,35-,36-,37+,38-,39+,41-,42+,44+,45-,46+,47+,48+/m0/s1
INCHIAUX=OJLGASCOGOIOJR-OASJHIPRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683432
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683432
SCANS=64
99.009399	40.0
101.025703	37.0
113.025703	62.0
125.025703	36.0
741.437378	25.0
821.482178	25.0
921.494873	999.0
922.498779	533.0
923.50177	142.0
924.506897	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683433
PEPMASS=921.492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-(Galactosyl(1-2) glucuronyl)-22-DDMP Soyasapogenol B (NMR) - 53.3081eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)([C@@H](CC(C1)(C)C)O[C@H]1OC(=C(C(=O)C1)O)C)C)C)C)C)(CO)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O)O)C(=O)O
INCHI=InChI=1S/C48H74O17/c1-22-32(52)25(51)17-31(60-22)62-30-19-43(2,3)18-24-23-9-10-28-45(5)13-12-29(46(6,21-50)27(45)11-14-48(28,8)47(23,7)16-15-44(24,30)4)63-42-39(36(56)35(55)38(64-42)40(58)59)65-41-37(57)34(54)33(53)26(20-49)61-41/h9,24,26-31,33-39,41-42,49-50,52-57H,10-21H2,1-8H3,(H,58,59)/t24-,26+,27?,28?,29-,30+,31+,33-,34-,35-,36-,37+,38-,39+,41-,42+,44+,45-,46+,47+,48+/m0/s1
INCHIAUX=OJLGASCOGOIOJR-QRWYWMMOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683433
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683433
SCANS=65
99.010002	34.0
101.025101	37.0
113.025002	50.0
119.035202	36.0
157.015396	29.0
741.421814	24.0
821.469177	19.0
921.491882	999.0
922.49408	519.0
923.495605	150.0
924.484924	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683434
PEPMASS=795.448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Gal(1-2)GluA Soyasapogenol B (NMR) - 48.5799eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)([C@@H](CC(C1)(C)C)O)C)C)C)C)(CO)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O)O)O)CO)O)O)C(=O)O
INCHI=InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23?,24?,25+,26-,27-,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1
INCHIAUX=OKIHRVKXRCAJFQ-VAJUJSSWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683434
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683434
SCANS=66
795.452881	999.0
796.456421	428.0
797.459412	45.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683435
PEPMASS=795.457
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glu(1-2)GluA Soyasapogenol B (NMR) - 48.5816eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)([C@@H](CC(C1)(C)C)O)C)C)C)C)(CO)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)C(=O)O
INCHI=InChI=1S/C42H68O14/c1-37(2)16-21-20-8-9-24-39(4)12-11-26(40(5,19-44)23(39)10-13-42(24,7)41(20,6)15-14-38(21,3)25(45)17-37)54-36-33(30(49)29(48)32(55-36)34(51)52)56-35-31(50)28(47)27(46)22(18-43)53-35/h8,21-33,35-36,43-50H,9-19H2,1-7H3,(H,51,52)/t21-,22+,23?,24?,25+,26-,27+,28-,29-,30-,31+,32-,33+,35-,36+,38+,39-,40+,41+,42+/m0/s1
INCHIAUX=OKIHRVKXRCAJFQ-OFOMSTTESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683435
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683435
SCANS=67
795.457214	999.0
796.459473	440.0
797.460693	95.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683438
PEPMASS=487.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid B b - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC(C(C5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20?,21?,22-,23+,24?,26+,27?,28-,29-,30+/m1/s1
INCHIAUX=JXSVIVRDWWRQRT-VULHWTOISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683438
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683438
SCANS=97
485.326294	2.0
487.254303	1.0
487.342987	999.0
488.346191	269.0
489.347809	19.0
490.347504	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683439
PEPMASS=487.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid B b - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC(C(C5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20?,21?,22-,23+,24?,26+,27?,28-,29-,30+/m1/s1
INCHIAUX=JXSVIVRDWWRQRT-VULHWTOISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683439
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683439
SCANS=98
485.327606	3.0
487.343292	999.0
488.345886	261.0
489.347595	17.0
490.35379	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683440
PEPMASS=487.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid B b - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC(C(C5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20?,21?,22-,23+,24?,26+,27?,28-,29-,30+/m1/s1
INCHIAUX=JXSVIVRDWWRQRT-VULHWTOISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683440
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683440
SCANS=99
485.324097	2.0
487.259094	1.0
487.343201	999.0
488.345612	259.0
489.347687	19.0
490.346588	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683441
PEPMASS=487.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid B b - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CCC5[C@@]4(CC(C(C5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20?,21?,22-,23+,24?,26+,27?,28-,29-,30+/m1/s1
INCHIAUX=JXSVIVRDWWRQRT-VULHWTOISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683441
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683441
SCANS=100
407.298889	1.0
485.328003	2.0
487.232605	1.0
487.342712	999.0
487.446411	2.0
488.345703	274.0
489.348511	21.0
490.350311	2.0
END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-impact HD
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SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
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SMILES=N/A
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SPECTRUMID=CCMSLIB00004683443
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683443
SCANS=102
487.343292	999.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683444
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CHARGE=1
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SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=SUMNER
NAME=Pygenic acid C b - 40eV [M-H]-
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SPECTRUMID=CCMSLIB00004683444
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683444
SCANS=103
487.343201	999.0
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END IONS

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TITLE=CCMSLIB00004683445
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
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NAME=Pygenic acid C b - 20eV [M-H]-
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INCHIAUX=N/A
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SPECTRUMID=CCMSLIB00004683445
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683445
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487.342987	999.0
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BEGIN IONS
TITLE=CCMSLIB00004683446
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid C b - 30eV [M-H]-
PI=Sumner
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683446
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683446
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487.343506	999.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683447
PEPMASS=487.343
CHARGE=1
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid C b - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683447
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683447
SCANS=106
487.342804	999.0
488.344513	291.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683448
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid C a - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683448
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683448
SCANS=107
487.343292	999.0
488.34549	272.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683450
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid C a - 50eV [M-H]-
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683450
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683450
SCANS=108
487.342804	999.0
488.344513	291.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683451
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=SUMNER
NAME=3-Rha(1-2)Gal(1-2)GluA-Soyasaponenol E (NMR) - 53.9815eV [M-H]-
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
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ORGANISM=SUMNER
NAME=Pygenic acid C a - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683452
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683452
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683453
PEPMASS=487.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid C a - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683453
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683453
SCANS=110
487.343201	999.0
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END IONS

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TITLE=CCMSLIB00004683454
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CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid C a - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00004683454
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683455
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
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ORGANISM=SUMNER
NAME=Pygenic acid B a - 10eV [M-H]-
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683456
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
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ORGANISM=SUMNER
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FILENAME=spectra_from_json.mgf
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
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ORGANISM=SUMNER
NAME=Pygenic acid B a - 40eV [M-H]-
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END IONS

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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
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PI=Sumner
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INCHIAUX=JGXFMIJHKASCIZ-LDBVRRDLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683459
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683459
SCANS=72
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328.059113	222.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683460
PEPMASS=487.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid B a - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
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INCHIAUX=JXSVIVRDWWRQRT-UMCOSQRYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683460
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683460
SCANS=115
373.289398	3.0
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489.346588	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683463
PEPMASS=987.477
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glu(1-3)Glu-28-Glu Medicagenic acid (NMR) - 55.782eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=[C@H]1([C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)(C)C(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)CO)O
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INCHIAUX=SMFAQKPDVMYQGA-KHJSPLTRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683463
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683463
SCANS=75
101.0233	50.0
112.013496	1.0
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114.027	53.0
115.026604	5.0
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125.025597	2.0
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143.034195	42.0
149.043594	9.0
161.045105	478.0
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439.317596	38.0
440.319214	6.0
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988.479126	60.0
989.471191	16.0
1283.211304	1.0
1308.096436	2.0
1310.438232	1.0
1405.89624	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683464
PEPMASS=487.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid B a - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)CO)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O5/c1-17-9-12-30(25(34)35)14-13-28(5)19(23(30)18(17)2)7-8-22-26(3)15-20(32)24(33)27(4,16-31)21(26)10-11-29(22,28)6/h7,17-18,20-24,31-33H,8-16H2,1-6H3,(H,34,35)/t17-,18+,20-,21-,22-,23+,24-,26+,27-,28-,29-,30+/m1/s1
INCHIAUX=JXSVIVRDWWRQRT-UMCOSQRYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683464
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683464
SCANS=116
485.327606	3.0
487.343292	999.0
488.345886	261.0
489.347595	17.0
490.35379	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683466
PEPMASS=455.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Ursolic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683466
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683466
SCANS=117
453.336212	23.0
454.340912	9.0
455.352112	999.0
456.355011	283.0
457.354004	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683468
PEPMASS=455.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Ursolic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683468
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683468
SCANS=118
453.336487	20.0
454.338196	7.0
455.35199	999.0
456.354889	300.0
457.357086	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683469
PEPMASS=973.499
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glu(1,3)Glu-28-Glu Bayogenin (NMR) - 55.2568eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=[C@H]1([C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)(C)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)CO)O
INCHI=InChI=1S/C48H78O20/c1-43(2)11-13-48(42(62)68-40-35(60)33(58)30(55)25(18-50)64-40)14-12-46(5)21(22(48)15-43)7-8-28-44(3)16-23(53)38(45(4,20-52)27(44)9-10-47(28,46)6)67-41-36(61)37(31(56)26(19-51)65-41)66-39-34(59)32(57)29(54)24(17-49)63-39/h7,22-41,49-61H,8-20H2,1-6H3/t22-,23-,24+,25+,26+,27?,28?,29+,30+,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,41-,44-,45-,46+,47+,48-/m0/s1
INCHIAUX=MWAZVBLWMOGSFL-IRLZNWNJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683469
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683469
SCANS=78
101.024803	21.0
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488.343201	167.0
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649.394592	492.0
650.399719	183.0
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812.389221	7.0
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813.453674	116.0
814.454529	12.0
853.445007	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683472
PEPMASS=1383.6
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glu(1-3)Glu-28-Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR) - 70.6357eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=[C@H]1([C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)C)C)C)(C)C(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)CO)O
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INCHIAUX=VCIIUHJUYQIBSQ-LOCYOFRUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683472
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683472
SCANS=81
113.024002	84.0
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469.159302	97.0
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1386.612427	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683473
PEPMASS=825.427
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glu-28-Glu Medicagenic acid (NMR) - 49.7041eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=[C@H]1([C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)(C)C(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
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INCHIAUX=LFWLYNKBYSIXAH-UFPRFPELSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683473
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683473
SCANS=82
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441.308807	5.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683474
PEPMASS=455.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Ursolic acid - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
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INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683474
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683474
SCANS=119
407.327911	26.0
455.351105	999.0
456.354309	288.0
457.355713	16.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683475
PEPMASS=825.426
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glu-28-Glu Medicagenic acid (NMR) - 49.0056eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=[C@H]1([C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)(C)C(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
INCHI=InChI=1S/C42H66O16/c1-37(2)11-13-42(36(54)58-34-31(51)29(49)27(47)23(18-44)56-34)14-12-39(4)19(20(42)15-37)7-8-24-38(3)16-21(45)32(41(6,35(52)53)25(38)9-10-40(24,39)5)57-33-30(50)28(48)26(46)22(17-43)55-33/h7,20-34,43-51H,8-18H2,1-6H3,(H,52,53)/t20-,21-,22+,23+,24?,25?,26+,27+,28-,29-,30+,31+,32-,33-,34-,38+,39+,40+,41-,42-/m0/s1
INCHIAUX=LFWLYNKBYSIXAH-UFPRFPELSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683475
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683475
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439.320496	999.0
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442.326111	14.0
456.940887	7.0
663.380615	11.0
825.431519	127.0
826.428406	83.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683476
PEPMASS=455.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Ursolic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
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INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683476
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683476
SCANS=120
453.33609	19.0
454.339508	7.0
455.352112	999.0
456.354797	285.0
457.355286	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683477
PEPMASS=1059.5
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (NMR) - 52.5eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=[C@H]1([C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)(C)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)OC(=O)CC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO)O
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SPECTRUMID=CCMSLIB00004683477
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683477
SCANS=84
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113.027	37.0
119.032997	33.0
232.600006	33.0
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440.319	31.0
487.338989	923.0
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529.35199	44.0
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649.390991	488.0
650.39502	240.0
793.427979	741.0
794.442017	318.0
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811.445007	999.0
812.447021	751.0
813.455017	147.0
823.611023	39.0
853.434998	158.0
853.458984	302.0
854.46698	184.0
855.487	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683478
PEPMASS=455.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Ursolic acid - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O3/c1-18-10-15-30(25(32)33)17-16-28(6)20(24(30)19(18)2)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h8,18-19,21-24,31H,9-17H2,1-7H3,(H,32,33)/t18-,19+,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
INCHIAUX=WCGUUGGRBIKTOS-GPOJBZKASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683478
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683478
SCANS=121
453.335114	16.0
455.352203	999.0
456.355194	274.0
457.354095	19.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683479
PEPMASS=1059.5
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-(3'-O-Malonyl)Glu(1-4)Glu-28-Glu Bayogenin (NMR) - 58.4827eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=[C@H]1([C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)(C)CO)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)OC(=O)CC(=O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)CO)O
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INCHIAUX=RHZZPKBPURDXHT-PDXZTVMWSA-N
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SUBMITUSER=mwang87
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USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683479
SCANS=85
487.3414	703.0
488.344513	159.0
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632.37677	56.0
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650.391907	70.0
793.433289	461.0
794.437317	124.0
811.442993	999.0
812.444885	412.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683481
PEPMASS=1027.51
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-(4'O-Malonyl)Rha(1-2)Gal(1-2)GluA-Soyasaponenol B( NMR) - 57.2822eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)([C@@H](CC(C1)(C)C)O)C)C)C)C)(CO)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@@H]([C@@H]([C@H]1O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)OC(=O)CC(=O)O)C)O)O)CO)O)O)C(=O)O
INCHI=InChI=1S/C51H80O21/c1-22-38(69-31(57)17-30(55)56)36(62)37(63)43(66-22)71-40-33(59)32(58)25(20-52)67-44(40)72-41-35(61)34(60)39(42(64)65)70-45(41)68-29-12-13-48(5)26(49(29,6)21-53)11-14-51(8)27(48)10-9-23-24-18-46(2,3)19-28(54)47(24,4)15-16-50(23,51)7/h9,22,24-29,32-41,43-45,52-54,58-63H,10-21H2,1-8H3,(H,55,56)(H,64,65)/t22-,24-,25+,26?,27?,28+,29-,32-,33-,34-,35-,36-,37+,38-,39-,40+,41+,43-,44-,45+,47+,48-,49+,50+,51+/m0/s1
INCHIAUX=UPFQKOYQKKVLFU-NJYNVVEYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683481
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683481
SCANS=86
99.008003	14.0
99.043999	1.0
101.023003	19.0
112.016998	2.0
113.024002	22.0
114.028999	1.0
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131.033997	3.0
139.005005	2.0
143.031998	3.0
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157.011002	1.0
157.014999	6.0
161.046005	3.0
205.070999	17.0
247.082001	20.0
286.022003	1.0
286.18399	1.0
287.70401	1.0
289.092987	13.0
409.347992	1.0
437.343994	2.0
455.348999	3.0
457.371002	8.0
597.380005	2.0
615.388977	18.0
616.393005	5.0
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879.507996	13.0
880.51001	8.0
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984.656982	1.0
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986.531006	25.0
1260.36499	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683483
PEPMASS=461.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-Glu Chrysoeriol (NMR) - 35.3135eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1(cc(c2c(c1)oc(cc2=O)c1ccc(c(c1)OC)O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO
INCHI=InChI=1S/C22H22O11/c1-30-15-4-9(2-3-11(15)24)14-7-13(26)18-12(25)5-10(6-16(18)32-14)31-22-21(29)20(28)19(27)17(8-23)33-22/h2-7,17,19-25,27-29H,8H2,1H3/t17-,19-,20+,21-,22-/m1/s1
INCHIAUX=GAMYVSCDDLXAQW-MIUGBVLSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683483
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683483
SCANS=87
255.029602	999.0
256.033386	168.0
269.046997	21.0
283.023987	486.0
284.032013	105.0
297.04129	89.0
298.049713	196.0
299.052094	90.0
446.084412	309.0
447.091614	50.0
461.109009	154.0
462.113495	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683490
PEPMASS=299.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Diosmetin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1O)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C16H12O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-7,17-19H,1H3
INCHIAUX=MBNGWHIJMBWFHU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683490
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683490
SCANS=127
284.034698	999.0
285.037415	129.0
299.058014	300.0
300.061096	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683494
PEPMASS=471.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Corosolic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-ZSDYHTTISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683494
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683494
SCANS=130
471.352814	999.0
472.355286	252.0
473.358887	18.0
474.358002	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683495
PEPMASS=471.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Corosolic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-ZSDYHTTISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683495
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683495
SCANS=131
471.352386	999.0
471.452209	2.0
472.355286	265.0
473.356689	19.0
474.359314	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683496
PEPMASS=471.352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Corosolic acid - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-ZSDYHTTISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683496
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683496
SCANS=132
393.317505	1.0
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473.355713	20.0
474.360199	1.0
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1421.535767	1.0
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1430.249512	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683498
PEPMASS=471.351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Corosolic acid - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-ZSDYHTTISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683498
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683498
SCANS=133
393.315887	11.0
405.317688	4.0
423.330414	15.0
424.333496	4.0
471.35141	999.0
472.354309	288.0
473.356598	19.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683500
PEPMASS=471.353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Corosolic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H](C5(C)C)O)O)C)C)[C@@H]2[C@H]1C)C)C(=O)O
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24+,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-ZSDYHTTISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683500
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683500
SCANS=134
469.334991	1.0
471.352509	999.0
471.460693	2.0
472.355591	271.0
473.356598	20.0
474.357513	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683502
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid A b - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)C)O)O)C)C)C)(CC1)C(=O)O)C
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-RFMFWNHYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683502
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683502
SCANS=135
469.332306	20.0
470.335388	7.0
471.347504	999.0
471.45401	2.0
472.350403	267.0
473.353088	20.0
474.3508	2.0
1468.636475	2.0
1482.055908	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683504
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid A b - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)C)O)O)C)C)C)(CC1)C(=O)O)C
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-RFMFWNHYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683504
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683504
SCANS=136
469.329193	18.0
470.334015	8.0
471.347595	999.0
472.350403	271.0
473.352295	23.0
474.360413	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683507
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid A b - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)C)O)O)C)C)C)(CC1)C(=O)O)C
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-RFMFWNHYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683507
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683507
SCANS=137
407.330292	16.0
423.325897	36.0
424.331085	17.0
425.336395	9.0
471.347595	999.0
472.350403	291.0
473.352295	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683509
PEPMASS=793.452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-GlcA-28-Glc oleanolic acid (NMR) - 48.5045eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@@H](C(C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)(C)C)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O
INCHI=InChI=1S/C42H66O14/c1-37(2)14-16-42(36(52)56-34-30(48)27(45)26(44)22(19-43)53-34)17-15-40(6)20(21(42)18-37)8-9-24-39(5)12-11-25(38(3,4)23(39)10-13-41(24,40)7)54-35-31(49)28(46)29(47)32(55-35)33(50)51/h8,21-32,34-35,43-49H,9-19H2,1-7H3,(H,50,51)/t21-,22+,23?,24?,25-,26+,27-,28-,29-,30+,31+,32-,34-,35+,39-,40+,41+,42-/m0/s1
INCHIAUX=YOSRLTNUOCHBEA-XFBOPQPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683509
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683509
SCANS=99
455.352112	81.0
569.382812	134.0
570.38092	19.0
631.382385	102.0
632.381409	34.0
793.434814	999.0
794.436829	405.0
795.422485	37.0
795.44989	65.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683510
PEPMASS=433.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glu-3,4',7-trihydroxyisoflavanone (NMR) - 33.7385eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1(ccc2c(c1)OCC(C2=O)(c1ccc(cc1)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
INCHI=InChI=1S/C21H22O10/c22-8-15-16(25)17(26)18(27)20(30-15)31-21(10-1-3-11(23)4-2-10)9-29-14-7-12(24)5-6-13(14)19(21)28/h1-7,15-18,20,22-27H,8-9H2/t15-,16-,17+,18-,20+,21?/m1/s1
INCHIAUX=BTODFHHNMFOZHK-FEUJFKKFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683510
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683510
SCANS=100
108.021599	5.0
109.028198	15.0
117.033401	10.0
135.009293	28.0
136.013107	3.0
137.020905	7.0
137.025696	12.0
163.003006	6.0
163.036896	2.0
164.009399	3.0
165.019501	23.0
167.035004	3.0
223.044693	10.0
224.046997	26.0
225.054092	36.0
243.065399	70.0
244.067902	4.0
252.0401	5.0
253.050293	999.0
254.053299	153.0
255.058197	12.0
271.060303	45.0
327.071594	48.0
328.078796	3.0
433.112793	124.0
434.117096	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683511
PEPMASS=867.438
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-((3'-Malonyl)Xyl)-28-Glu Bayogenin (NMR) - 51.2807eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=[C@H]1([C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)(C)CO)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)OC(=O)CC(=O)O)O)O
INCHI=InChI=1S/C44H68O17/c1-39(2)11-13-44(38(56)61-37-32(54)31(53)30(52)25(18-45)58-37)14-12-42(5)21(22(44)16-39)7-8-27-40(3)17-23(47)35(41(4,20-46)26(40)9-10-43(27,42)6)60-36-33(55)34(24(48)19-57-36)59-29(51)15-28(49)50/h7,22-27,30-37,45-48,52-55H,8-20H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,40-,41-,42+,43+,44-/m0/s1
INCHIAUX=GCLVKIXOISSSOM-HUSOEYKKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683511
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683511
SCANS=101
99.008797	21.0
113.024696	52.0
487.344299	170.0
488.346008	23.0
601.370972	392.0
602.373779	88.0
645.354187	103.0
664.906006	12.0
867.437378	999.0
868.440002	370.0
869.437988	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683512
PEPMASS=865.425
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-((3'-Malonyl)Xyl)-28-Glu Polygalagenin (NMR) - 51.2032eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=[C@H]1([C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)(C)C=O)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)OC(=O)CC(=O)O)O)O
INCHI=InChI=1S/C44H66O17/c1-39(2)11-13-44(38(56)61-37-32(54)31(53)30(52)25(18-45)58-37)14-12-42(5)21(22(44)16-39)7-8-27-40(3)17-23(47)35(41(4,20-46)26(40)9-10-43(27,42)6)60-36-33(55)34(24(48)19-57-36)59-29(51)15-28(49)50/h7,20,22-27,30-37,45,47-48,52-55H,8-19H2,1-6H3,(H,49,50)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,40-,41-,42+,43+,44-/m0/s1
INCHIAUX=SNGYMHPNQVEJCO-HUSOEYKKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683512
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683512
SCANS=102
99.006699	45.0
99.011398	29.0
111.008301	25.0
113.023102	51.0
114.025497	13.0
139.005005	14.0
170.076706	19.0
217.030502	17.0
223.528702	11.0
250.328293	12.0
251.040604	12.0
253.991302	11.0
257.433289	12.0
467.317902	61.0
485.3255	281.0
486.322113	37.0
486.3349	36.0
527.357971	23.0
581.344177	133.0
582.343811	28.0
599.358826	810.0
600.361511	314.0
604.299927	14.0
608.517273	12.0
641.369385	18.0
642.383179	11.0
643.347778	124.0
644.353577	22.0
703.353088	36.0
703.374329	11.0
704.363281	29.0
823.415894	66.0
824.453125	12.0
865.423828	999.0
866.430786	470.0
866.521301	17.0
867.435974	75.0
867.956604	11.0
1147.199951	11.0
1403.073242	11.0
1422.415161	11.0
1514.224487	14.0
1557.547607	11.0
1613.242798	12.0
1635.674072	11.0
1662.869385	24.0
1699.688599	12.0
1707.13916	11.0
1745.710449	14.0
1774.859985	11.0
1779.222412	12.0
1784.420776	12.0
1830.818848	15.0
1890.730103	12.0
1906.975708	12.0
1918.083862	11.0
1962.941895	12.0
1974.205811	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683513
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid A b - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)C)O)O)C)C)C)(CC1)C(=O)O)C
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-RFMFWNHYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683513
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683513
SCANS=138
423.330109	4.0
469.330109	16.0
470.336212	7.0
471.270508	2.0
471.3479	999.0
472.350311	274.0
473.352295	21.0
474.356812	2.0
1410.620605	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683514
PEPMASS=851.443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-((3'-Malonyl)Xyl)-28-Glu-2-hydroxy oleanolic acid (NMR) - 50.6807eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=[C@H]1([C@@H](C(C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@](CC2)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)C)C)C)(C)C)O[C@@H]1OC[C@H]([C@@H]([C@H]1O)OC(=O)CC(=O)O)O)O
INCHI=InChI=1S/C44H68O16/c1-39(2)12-14-44(38(55)60-37-32(53)31(52)30(51)25(19-45)57-37)15-13-42(6)21(22(44)17-39)8-9-27-41(5)18-23(46)35(40(3,4)26(41)10-11-43(27,42)7)59-36-33(54)34(24(47)20-56-36)58-29(50)16-28(48)49/h8,22-27,30-37,45-47,51-54H,9-20H2,1-7H3,(H,48,49)/t22-,23-,24+,25+,26?,27?,30+,31-,32+,33+,34-,35-,36-,37-,41-,42+,43+,44-/m0/s1
INCHIAUX=SEQLVCABILROHV-BAEYDANMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683514
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683514
SCANS=103
471.345612	222.0
585.377197	819.0
586.381104	75.0
629.361694	71.0
851.437622	999.0
852.438477	424.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683515
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid A b - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)C)O)O)C)C)C)(CC1)C(=O)O)C
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-RFMFWNHYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683515
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683515
SCANS=139
407.332001	4.0
423.326294	15.0
424.328308	4.0
425.340912	3.0
469.334198	7.0
470.330688	4.0
471.347809	999.0
472.350098	284.0
473.353699	18.0
1503.203247	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683516
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid A a - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)C)O)O)C)C)C)(CC1)C(=O)O)C
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-RFMFWNHYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683516
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683516
SCANS=140
469.329193	18.0
470.334015	8.0
471.347595	999.0
472.350403	271.0
473.352295	23.0
474.360413	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683517
PEPMASS=1251.57
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glu(1-3)Glu-28-Xyl(1-4)Rha(1-2)Ara zanhic acid (NMR) - 65.6843eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
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INCHIAUX=GXDXOYYVPOQAPN-NVEWTADNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683517
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683517
SCANS=104
113.024399	412.0
161.045898	96.0
337.114685	309.0
455.317688	539.0
456.321686	177.0
1251.571411	999.0
1252.576294	565.0
1253.574097	182.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683519
PEPMASS=1161.54
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-(Glu(1-3)Glu)-28-(Rha(4-O-acetyl)(1-2)Ara) Zanhic acid (NMR) - 83.0788eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=[C@H]1([C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)OC(=O)C)O)O)C)C)C)(C)C(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)CO)O
INCHI=InChI=1S/C55H86O26/c1-21-40(75-22(2)58)36(66)38(68)44(74-21)79-42-32(62)26(60)20-73-47(42)81-49(72)55-14-13-50(3,4)15-24(55)23-9-10-29-51(5)16-25(59)43(54(8,48(70)71)30(51)11-12-52(29,6)53(23,7)17-31(55)61)80-46-39(69)41(34(64)28(19-57)77-46)78-45-37(67)35(65)33(63)27(18-56)76-45/h9,21,24-47,56-57,59-69H,10-20H2,1-8H3,(H,70,71)/t21-,24-,25-,26-,27+,28+,29?,30?,31+,32-,33+,34+,35-,36-,37+,38+,39+,40-,41-,42+,43-,44-,45-,46-,47-,51+,52+,53+,54-,55+/m0/s1
INCHIAUX=BFDLDIKIPJXHON-QLFUKLNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683519
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683519
SCANS=106
101.024002	47.0
102.027	1.0
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114.028	56.0
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125.023003	1.0
127.038002	1.0
131.035004	14.0
143.035004	26.0
145.050995	5.0
149.044998	8.0
161.044998	142.0
162.046997	7.0
179.054993	32.0
205.070999	21.0
206.076004	1.0
247.082001	25.0
289.09201	2.0
375.307007	2.0
391.300995	19.0
392.304993	3.0
393.31601	18.0
394.317993	5.0
409.302002	2.0
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437.307007	13.0
438.307007	2.0
455.268005	1.0
455.316986	615.0
456.320007	178.0
457.322998	27.0
497.324005	2.0
499.307007	1.0
2152.749023	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683520
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid A a - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)C)O)O)C)C)C)(CC1)C(=O)O)C
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-RFMFWNHYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683520
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683520
SCANS=141
469.332306	20.0
470.335388	7.0
471.347504	999.0
471.45401	2.0
472.350403	267.0
473.353088	20.0
474.3508	2.0
1468.636475	2.0
1482.055908	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683521
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid A a - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)C)O)O)C)C)C)(CC1)C(=O)O)C
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-RFMFWNHYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683521
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683521
SCANS=142
407.330292	16.0
423.325897	36.0
424.331085	17.0
425.336395	9.0
471.347595	999.0
472.350403	291.0
473.352295	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683523
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid A a - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)C)O)O)C)C)C)(CC1)C(=O)O)C
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-RFMFWNHYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683523
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683523
SCANS=143
423.330109	4.0
469.330109	16.0
470.336212	7.0
471.270508	2.0
471.3479	999.0
472.350311	274.0
473.352295	21.0
474.356812	2.0
1410.620605	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683524
PEPMASS=621.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=4'-O-(GlcA(1-2)GlcA) Apigenin (NMR) - 42.0426eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1(cc(c2c(c1)oc(cc2=O)c1ccc(cc1)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O)O)O)C(=O)O)O)O
INCHI=InChI=1S/C27H26O17/c28-9-5-11(29)15-12(30)7-13(41-14(15)6-9)8-1-3-10(4-2-8)40-27-23(19(34)18(33)22(43-27)25(38)39)44-26-20(35)16(31)17(32)21(42-26)24(36)37/h1-7,16-23,26-29,31-35H,(H,36,37)(H,38,39)/t16-,17-,18-,19-,20+,21-,22-,23+,26-,27+/m0/s1
INCHIAUX=NZZPSBRODDDVIU-DBFWEQBMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683524
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683524
SCANS=108
99.007202	133.0
101.024696	13.0
103.002701	74.0
113.023697	622.0
114.026604	7.0
115.002403	29.0
117.019302	15.0
131.034607	13.0
157.014297	46.0
175.023499	147.0
193.033997	303.0
235.044907	50.0
269.044189	999.0
270.047485	128.0
289.056793	88.0
351.055786	659.0
352.059296	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683525
PEPMASS=471.348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pygenic acid A a - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@@H]2[C@@](CC[C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@H]([C@]5(C)C)O)O)C)C)C)(CC1)C(=O)O)C
INCHI=InChI=1S/C30H48O4/c1-17-10-13-30(25(33)34)15-14-28(6)19(23(30)18(17)2)8-9-22-27(5)16-20(31)24(32)26(3,4)21(27)11-12-29(22,28)7/h8,17-18,20-24,31-32H,9-16H2,1-7H3,(H,33,34)/t17-,18+,20-,21+,22-,23+,24-,27+,28-,29-,30+/m1/s1
INCHIAUX=HFGSQOYIOKBQOW-RFMFWNHYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683525
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683525
SCANS=144
407.332001	4.0
423.326294	15.0
424.328308	4.0
425.340912	3.0
469.334198	7.0
470.330688	4.0
471.347809	999.0
472.350098	284.0
473.353699	18.0
1503.203247	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683526
PEPMASS=491.121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5-Glc tricin (NMR) - 37.0017eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1(cc(c2c(c1)oc(cc2=O)c1cc(c(c(c1)OC)O)OC)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O
INCHI=InChI=1S/C23H24O12/c1-31-15-3-9(4-16(32-2)19(15)27)12-7-11(26)18-13(33-12)5-10(25)6-14(18)34-23-22(30)21(29)20(28)17(8-24)35-23/h3-7,17,20-25,27-30H,8H2,1-2H3/t17-,20-,21+,22-,23-/m1/s1
INCHIAUX=FLSOTPIEFVBPBU-LDBVRRDLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683526
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683526
SCANS=109
107.012299	2.0
151.002701	10.0
161.024307	2.0
215.030594	3.0
226.026703	19.0
227.033295	31.0
228.038406	4.0
229.015503	2.0
239.033798	1.0
241.050095	7.0
242.021606	7.0
242.0504	2.0
243.029099	57.0
244.033493	7.0
253.009995	1.0
255.028702	25.0
256.036591	3.0
257.042114	1.0
269.044891	5.0
270.01651	22.0
270.047394	1.0
271.024506	295.0
272.027588	44.0
283.022797	3.0
284.031586	11.0
285.039886	64.0
285.0755	4.0
286.044403	9.0
297.038696	8.0
299.019409	424.0
300.023102	114.0
300.062897	6.0
301.028107	15.0
312.024811	3.0
313.034393	74.0
314.042511	270.0
315.047607	70.0
316.052094	10.0
327.048401	9.0
328.0578	23.0
329.066498	999.0
330.069214	191.0
331.070709	25.0
343.078186	2.0
371.076813	20.0
372.077789	3.0
447.093414	10.0
461.071106	17.0
475.087799	33.0
476.095093	23.0
477.095306	5.0
491.117096	77.0
492.121887	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683529
PEPMASS=505.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-GlcA tricin (NMR) - 37.692eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1(cc(c2c(c1)oc(cc2=O)c1cc(c(c(c1)OC)O)OC)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)C(=O)O
INCHI=InChI=1S/C23H22O13/c1-32-14-3-8(4-15(33-2)17(14)26)12-7-11(25)16-10(24)5-9(6-13(16)35-12)34-23-20(29)18(27)19(28)21(36-23)22(30)31/h3-7,18-21,23-24,26-29H,1-2H3,(H,30,31)/t18-,19-,20+,21-,23+/m0/s1
INCHIAUX=HJWFFBNADKDQPV-KHYDEXNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683529
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683529
SCANS=110
99.0075	26.0
113.023201	66.0
117.0196	10.0
227.0336	11.0
242.020798	10.0
243.030304	14.0
268.036407	7.0
270.016113	19.0
271.023987	634.0
272.02771	110.0
273.033295	4.0
285.040009	90.0
286.042786	3.0
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300.022888	162.0
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313.034698	157.0
314.041687	483.0
315.04541	88.0
316.044312	3.0
327.049896	3.0
328.055786	41.0
329.065704	999.0
330.069214	205.0
331.068909	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683532
PEPMASS=1677.7
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glc(1-2)Glc(1-2)Glc-28-Api(1-3)Xyl(1-4)[Api(1-3)]Rha(1-2)Ara Zanhic acid (NMR) - 105.924eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=[C@H]1([C@@H]([C@@](C2[C@](C1)(C1[C@@](CC2)([C@]2(C(=CC1)[C@H]1[C@@]([C@@H](C2)O)(CCC(C1)(C)C)C(=O)O[C@H]1[C@@H]([C@H]([C@H](CO1)O)O)O[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O[C@@H]1OC[C@@]([C@H]1O)(CO)O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO)O)C)C)C)(C)C(=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)CO)O)O)CO)O)O)CO)O
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INCHIAUX=VNHLGJLOJBJFGV-OMOYKTNYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683532
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683532
SCANS=112
113.025398	11.0
149.046799	14.0
221.065201	67.0
263.077087	97.0
337.115601	91.0
383.116486	334.0
384.125092	22.0
409.140686	31.0
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456.313599	48.0
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542.183472	23.0
601.197388	999.0
602.200378	236.0
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673.218323	141.0
674.223022	47.0
1003.477478	123.0
1004.481812	39.0
1129.540161	97.0
1677.692017	918.0
1678.574219	19.0
1678.693481	716.0
1679.706421	333.0
1680.68689	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683533
PEPMASS=1173.49
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
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SPECTRUMID=CCMSLIB00004683533
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683533
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683534
PEPMASS=621.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=4'-O-GlcA-7-O-GlcA Apigenin (NMR) - 42.0417eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
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INCHIAUX=QBUOTXXACHDTNW-MWBUVXCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683534
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683534
SCANS=114
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683536
PEPMASS=353.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00004683536
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683536
SCANS=149
233.084793	64.0
353.143799	999.0
354.146698	116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683538
PEPMASS=353.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isoxanthohumol - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(cc(c2c1OC(CC2=O)c3ccc(cc3)O)OC)O)C
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INCHIAUX=YKGCBLWILMDSAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683538
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683538
SCANS=151
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233.084396	999.0
234.087799	71.0
251.096497	33.0
353.143494	310.0
354.14679	57.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683543
PEPMASS=299.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferide - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683543
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683543
SCANS=156
284.035095	999.0
285.038513	186.0
299.058502	943.0
300.061401	133.0
301.062286	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683545
PEPMASS=299.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferide - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683545
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683545
SCANS=158
107.014397	22.0
132.016602	25.0
150.996399	141.0
164.003998	33.0
227.033798	45.0
228.041504	46.0
240.044998	26.0
255.030396	34.0
283.026794	24.0
284.034912	999.0
285.038391	116.0
286.040192	24.0
299.059387	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683546
PEPMASS=299.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferide - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C16H12O6/c1-21-10-4-2-8(3-5-10)16-15(20)14(19)13-11(18)6-9(17)7-12(13)22-16/h2-7,17-18,20H,1H3
INCHIAUX=SQFSKOYWJBQGKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683546
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683546
SCANS=159
284.035095	21.0
299.058502	999.0
300.062408	122.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683548
PEPMASS=577.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isorhoifolin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O14/c1-10-20(31)22(33)24(35)26(38-10)37-9-18-21(32)23(34)25(36)27(41-18)39-13-6-14(29)19-15(30)8-16(40-17(19)7-13)11-2-4-12(28)5-3-11/h2-8,10,18,20-29,31-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26+,27+/m0/s1
INCHIAUX=FKIYLTVJPDLUDL-SLNHTJRHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683548
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683548
SCANS=161
269.047485	999.0
270.049713	140.0
577.160217	466.0
578.167297	80.0
579.17157	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683553
PEPMASS=593.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Tiliroside - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(cc5)O)O)O)O)O)O)O
INCHI=InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
INCHIAUX=DVGGLGXQSFURLP-VWMSDXGPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683553
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683553
SCANS=166
285.042511	31.0
593.135315	999.0
594.138977	238.0
595.141174	43.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683555
PEPMASS=593.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Tiliroside - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1/C=C/C(=O)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(cc5)O)O)O)O)O)O)O
INCHI=InChI=1S/C30H26O13/c31-16-6-1-14(2-7-16)3-10-22(35)40-13-21-24(36)26(38)27(39)30(42-21)43-29-25(37)23-19(34)11-18(33)12-20(23)41-28(29)15-4-8-17(32)9-5-15/h1-12,21,24,26-27,30-34,36,38-39H,13H2/b10-3+/t21-,24-,26+,27-,30+/m1/s1
INCHIAUX=DVGGLGXQSFURLP-VWMSDXGPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683555
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683555
SCANS=168
145.030304	22.0
227.036606	23.0
255.032303	57.0
256.038391	27.0
284.035004	999.0
285.042389	925.0
286.045288	104.0
307.083893	23.0
447.098114	24.0
593.135071	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683556
PEPMASS=609.151
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Luteolin-7,3'-di-O-glucoside - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
INCHI=InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
INCHIAUX=BISZYPSIZGKOFA-ODYYMYHNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683556
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683556
SCANS=169
285.042389	51.0
447.097107	695.0
448.101501	136.0
449.103088	46.0
609.151428	999.0
610.154907	278.0
611.15918	40.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683557
PEPMASS=609.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Luteolin-7,3'-di-O-glucoside - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
INCHI=InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
INCHIAUX=BISZYPSIZGKOFA-ODYYMYHNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683557
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683557
SCANS=170
284.034393	57.0
285.042908	988.0
286.046295	123.0
287.048401	21.0
447.097107	999.0
448.100403	161.0
449.102509	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683558
PEPMASS=609.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Luteolin-7,3'-di-O-glucoside - 60eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
INCHI=InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
INCHIAUX=BISZYPSIZGKOFA-ODYYMYHNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683558
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683558
SCANS=171
255.031799	44.0
283.028015	82.0
284.035095	390.0
285.043091	999.0
286.046509	158.0
287.047394	27.0
447.095612	68.0
448.102814	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683559
PEPMASS=609.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Luteolin-7,3'-di-O-glucoside - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
INCHI=InChI=1S/C27H30O16/c28-7-17-20(33)22(35)24(37)26(42-17)39-10-4-12(31)19-13(32)6-14(40-16(19)5-10)9-1-2-11(30)15(3-9)41-27-25(38)23(36)21(34)18(8-29)43-27/h1-6,17-18,20-31,33-38H,7-8H2/t17?,18?,20-,21-,22-,23-,24?,25?,26-,27-/m1/s1
INCHIAUX=BISZYPSIZGKOFA-ODYYMYHNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683559
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683559
SCANS=172
283.028687	21.0
284.035004	136.0
285.043304	999.0
286.04599	110.0
447.097504	264.0
448.101593	47.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683560
PEPMASS=471.357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hederagenin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)C)(C)CO)O
INCHI=InChI=1S/C30H48O4/c1-25(2)13-15-30(24(33)34)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(32)27(4,18-31)21(26)9-12-29(22,28)6/h7,20-23,31-32H,8-18H2,1-6H3,(H,33,34)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1
INCHIAUX=PGOYMURMZNDHNS-MYPRUECHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683560
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683560
SCANS=173
407.3367	152.0
471.3573	999.0
472.357697	338.0
473.364288	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683561
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-Hydroxy-4'-methoxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683561
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683561
SCANS=174
108.022003	14.0
116.027298	5.0
117.035103	766.0
118.038597	53.0
119.042099	4.0
132.022202	14.0
135.009399	65.0
136.012604	4.0
147.045197	14.0
148.049194	4.0
153.019501	9.0
195.046707	10.0
196.053802	15.0
198.031693	4.0
223.039398	131.0
224.047195	77.0
225.051193	11.0
251.034805	27.0
252.042999	999.0
253.046402	111.0
254.048904	8.0
267.066101	39.0
268.069611	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683563
PEPMASS=267.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-Hydroxy-4'-methoxyflavone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683563
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683563
SCANS=176
108.022499	22.0
116.028198	10.0
117.035004	999.0
118.038399	54.0
119.041702	7.0
132.022095	23.0
135.009399	119.0
136.012405	8.0
153.021393	5.0
167.050507	8.0
182.039001	5.0
195.044998	39.0
196.051498	19.0
223.039505	141.0
224.0466	41.0
251.036697	11.0
252.042999	71.0
253.0495	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683564
PEPMASS=267.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-Hydroxy-4'-methoxyflavone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683564
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683564
SCANS=177
117.035004	131.0
118.0383	8.0
135.008896	5.0
147.044693	4.0
223.039902	11.0
224.047302	10.0
225.0513	2.0
251.033798	3.0
252.043198	999.0
253.046295	95.0
254.048294	10.0
267.066895	707.0
268.069885	83.0
269.072815	9.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683565
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Baicalein - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683565
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683565
SCANS=178
111.009399	237.0
115.058403	117.0
123.019699	177.0
127.069099	98.0
137.007294	999.0
138.013397	127.0
139.023407	365.0
139.076401	162.0
141.088196	135.0
143.071594	166.0
167.072998	207.0
169.084	111.0
171.066803	225.0
195.062698	193.0
223.047897	225.0
224.056	97.0
239.039597	179.0
269.045197	102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683566
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Baicalein - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2cc(=O)c3c(o2)cc(c(c3O)O)O
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INCHIAUX=FXNFHKRTJBSTCS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683566
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683566
SCANS=179
137.007401	31.0
239.039795	542.0
240.043106	71.0
241.051804	26.0
251.037201	22.0
267.030701	278.0
268.0336	42.0
269.046204	999.0
270.048798	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683567
PEPMASS=267.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Coumestrol - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc2c(cc1O)oc3c2c(=O)oc4c3ccc(c4)O
INCHI=InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
INCHIAUX=ZZIALNLLNHEQPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683567
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683567
SCANS=180
223.052307	10.0
239.049103	30.0
266.036804	110.0
267.045685	999.0
268.048187	136.0
269.047913	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683568
PEPMASS=267.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Coumestrol - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc2c(cc1O)oc3c2c(=O)oc4c3ccc(c4)O
INCHI=InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
INCHIAUX=ZZIALNLLNHEQPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683568
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683568
SCANS=181
239.050705	8.0
266.036499	36.0
267.045593	999.0
268.049286	132.0
269.054504	7.0
1132.760498	8.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683569
PEPMASS=267.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Coumestrol - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc2c(cc1O)oc3c2c(=O)oc4c3ccc(c4)O
INCHI=InChI=1S/C15H8O5/c16-7-1-3-9-11(5-7)19-14-10-4-2-8(17)6-12(10)20-15(18)13(9)14/h1-6,16-17H
INCHIAUX=ZZIALNLLNHEQPJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683569
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683569
SCANS=182
135.016296	31.0
182.048996	29.0
183.057602	23.0
195.057297	24.0
211.054001	78.0
222.045898	28.0
223.0522	43.0
238.041199	25.0
239.048599	216.0
266.037201	629.0
267.045013	999.0
268.049286	135.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683572
PEPMASS=607.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Diosmin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(=O)cc(oc4c3)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H32O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-8,10,19,21-30,32-37H,9H2,1-2H3/t10-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=GZSOSUNBTXMUFQ-YFAPSIMESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683572
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683572
SCANS=185
299.05661	999.0
300.060089	107.0
301.0625	39.0
607.166382	661.0
608.171692	174.0
609.178223	48.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683574
PEPMASS=255.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isoliquiritigenin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1/C=C/C(=O)c2ccc(cc2O)O)O
INCHI=InChI=1S/C15H12O4/c16-11-4-1-10(2-5-11)3-8-14(18)13-7-6-12(17)9-15(13)19/h1-9,16-17,19H/b8-3+
INCHIAUX=DXDRHHKMWQZJHT-FPYGCLRLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683574
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683574
SCANS=187
119.050903	999.0
120.053902	61.0
135.008804	702.0
136.011703	34.0
153.018997	37.0
255.066803	145.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683575
PEPMASS=447.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Luteolin-4'-O-glucoside - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2cc(=O)c3c(cc(cc3o2)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI=InChI=1S/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)31-13-2-1-8(3-10(13)24)14-6-12(26)17-11(25)4-9(23)5-15(17)30-14/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=UHNXUSWGOJMEFO-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683575
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683575
SCANS=188
285.040802	999.0
286.043915	120.0
447.093811	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683576
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Protocatechuic aldehyde - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683576
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683576
SCANS=189
109.028999	77.0
137.023697	999.0
138.026794	68.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683577
PEPMASS=137.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Protocatechuic aldehyde - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1C=O)O)O
INCHI=InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H
INCHIAUX=IBGBGRVKPALMCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683577
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683577
SCANS=190
108.0205	343.0
109.030502	214.0
119.015099	217.0
136.016602	514.0
137.023895	999.0
138.026505	127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683578
PEPMASS=577.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Rhoifolin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(=O)cc(oc4c3)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=RPMNUQRUHXIGHK-PYXJVEIZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683578
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683578
SCANS=191
268.037109	66.0
269.044495	999.0
270.046997	195.0
413.086304	24.0
577.155273	116.0
578.159119	41.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683580
PEPMASS=191.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Scopoletin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc2ccc(=O)oc2cc1O
INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683580
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683580
SCANS=193
104.018402	20.0
104.0215	20.0
137.024094	22.0
148.015396	33.0
176.011597	999.0
177.014404	119.0
191.034393	881.0
192.038498	103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683581
PEPMASS=191.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Scopoletin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc2ccc(=O)oc2cc1O
INCHI=InChI=1S/C10H8O4/c1-13-9-4-6-2-3-10(12)14-8(6)5-7(9)11/h2-5,11H,1H3
INCHIAUX=RODXRVNMMDRFIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683581
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683581
SCANS=194
104.024902	40.0
120.020897	65.0
148.016006	400.0
149.021606	43.0
176.011597	999.0
177.014496	120.0
180.009598	26.0
191.038406	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683583
PEPMASS=301.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Tricetin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1c(cc(c(c1O)O)O)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
INCHIAUX=ARSRJFRKVXALTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683583
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683583
SCANS=196
301.04071	999.0
302.042999	156.0
303.048401	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683584
PEPMASS=301.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Tricetin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1c(cc(c(c1O)O)O)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C15H10O7/c16-7-3-8(17)14-9(18)5-12(22-13(14)4-7)6-1-10(19)15(21)11(20)2-6/h1-5,16-17,19-21H
INCHIAUX=ARSRJFRKVXALTF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683584
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683584
SCANS=197
149.027496	999.0
150.029999	156.0
151.008301	138.0
191.038193	120.0
227.040298	103.0
301.039612	201.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683585
PEPMASS=593.152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferol-3-O-rutinoside - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3c(=O)c4c(cc(cc4oc3c5ccc(cc5)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
INCHIAUX=RTATXGUCZHCSNG-QHWHWDPRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683585
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683585
SCANS=198
255.031097	29.0
284.033203	592.0
285.040588	999.0
286.043701	99.0
593.1521	128.0
594.155029	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683589
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6,7,4'-Trihydroxyisoflavone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2coc3cc(c(cc3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)11-7-20-14-6-13(18)12(17)5-10(14)15(11)19/h1-7,16-18H
INCHIAUX=GYLUFQJZYAJQDI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683589
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683589
SCANS=202
107.013199	40.0
111.009598	47.0
115.055496	41.0
116.026604	46.0
117.034302	371.0
119.013496	105.0
123.008202	68.0
129.0345	44.0
129.037292	44.0
132.020905	73.0
133.028305	105.0
143.050003	246.0
145.0448	79.0
147.007095	65.0
148.0168	106.0
151.004807	46.0
156.058502	50.0
157.064499	108.0
158.054199	41.0
167.050293	228.0
168.055496	58.0
169.061798	174.0
171.044998	202.0
172.048401	39.0
173.059402	57.0
176.014008	38.0
180.058197	38.0
183.045807	58.0
184.051407	81.0
185.060699	155.0
195.045197	327.0
196.051605	217.0
197.058105	89.0
199.040802	83.0
211.039993	170.0
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223.039993	320.0
224.048203	624.0
225.053802	236.0
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239.0354	491.0
240.042404	999.0
241.048203	264.0
267.02951	102.0
268.036987	74.0
269.045288	310.0
270.049103	42.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683591
PEPMASS=189.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6,8-Dimethyl-4-hydroxycoumarin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=Cc1cc(c2c(c1)c(cc(=O)o2)O)C
INCHI=InChI=1S/C11H10O3/c1-6-3-7(2)11-8(4-6)9(12)5-10(13)14-11/h3-5,12H,1-2H3
INCHIAUX=HVHIQQVTLCUBKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683591
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683591
SCANS=204
145.066101	50.0
189.056107	999.0
190.059204	68.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683592
PEPMASS=189.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6,8-Dimethyl-4-hydroxycoumarin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=Cc1cc(c2c(c1)c(cc(=O)o2)O)C
INCHI=InChI=1S/C11H10O3/c1-6-3-7(2)11-8(4-6)9(12)5-10(13)14-11/h3-5,12H,1-2H3
INCHIAUX=HVHIQQVTLCUBKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683592
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683592
SCANS=205
145.066101	999.0
146.069305	64.0
189.056	257.0
190.059097	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683595
PEPMASS=315.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6-Methoxyluteolin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1c(cc2c(c1O)c(=O)cc(o2)c3ccc(c(c3)O)O)O
INCHI=InChI=1S/C16H12O7/c1-22-16-11(20)6-13-14(15(16)21)10(19)5-12(23-13)7-2-3-8(17)9(18)4-7/h2-6,17-18,20-21H,1H3
INCHIAUX=FHHSEFRSDKWJKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683595
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683595
SCANS=208
270.015991	40.0
285.039886	23.0
298.011505	53.0
300.027405	999.0
301.030487	115.0
315.050598	227.0
316.053406	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683597
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7,3',4',5'-Tetrahydroxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc2c(=O)cc(oc2cc1O)c3cc(c(c(c3)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-1-2-9-10(17)6-13(21-14(9)5-8)7-3-11(18)15(20)12(19)4-7/h1-6,16,18-20H
INCHIAUX=CCCIGFPBADVTFE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683597
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683597
SCANS=210
135.008408	100.0
149.024597	999.0
285.04071	390.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683598
PEPMASS=297.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7,4'-Dimethoxy-3-hydroxyflavone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2c(c(=O)c3ccc(cc3o2)OC)O
INCHI=InChI=1S/C17H14O5/c1-20-11-5-3-10(4-6-11)17-16(19)15(18)13-8-7-12(21-2)9-14(13)22-17/h3-9,19H,1-2H3
INCHIAUX=IFHXSMSQHPVVSF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683598
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683598
SCANS=211
282.057007	327.0
297.079803	999.0
298.080994	197.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683603
PEPMASS=431.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Vitexin - 60eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(c(c3o2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
INCHIAUX=SGEWCQFRYRRZDC-VPRICQMDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683603
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683603
SCANS=216
117.034103	999.0
118.037201	80.0
119.049896	89.0
121.028801	184.0
125.0242	34.0
133.027603	34.0
135.043701	198.0
136.031296	31.0
145.028702	36.0
148.017593	39.0
149.023499	67.0
159.043701	153.0
161.024002	233.0
163.029694	120.0
165.018906	43.0
169.063293	29.0
196.052307	34.0
197.059998	31.0
211.067093	43.0
215.070099	38.0
223.038498	30.0
224.046402	67.0
225.053894	53.0
237.054199	73.0
238.061905	37.0
239.064301	129.0
240.050797	55.0
241.0504	39.0
253.048706	70.0
254.055099	34.0
268.037292	121.0
269.043915	69.0
281.044891	150.0
282.052185	91.0
283.059998	916.0
284.062988	150.0
293.043793	92.0
295.059814	31.0
311.053986	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683604
PEPMASS=431.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Vitexin - 70eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(c(c3o2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
INCHIAUX=SGEWCQFRYRRZDC-VPRICQMDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683604
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683604
SCANS=217
117.033897	999.0
118.037598	94.0
119.049103	71.0
121.029297	99.0
135.043701	147.0
145.031097	38.0
145.035797	38.0
149.024597	34.0
159.043594	70.0
161.0233	147.0
163.020004	67.0
197.059692	32.0
224.045395	37.0
225.053894	38.0
237.056396	38.0
239.052307	31.0
253.050797	50.0
269.044586	36.0
281.046204	54.0
282.05011	35.0
283.059387	121.0
284.061401	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683605
PEPMASS=431.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Vitexin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(c(c3o2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
INCHIAUX=SGEWCQFRYRRZDC-VPRICQMDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683605
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683605
SCANS=218
311.055298	815.0
312.058411	121.0
341.065308	55.0
431.097198	999.0
432.100098	160.0
433.102295	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683606
PEPMASS=431.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Vitexin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(c(c3o2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
INCHIAUX=SGEWCQFRYRRZDC-VPRICQMDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683606
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683606
SCANS=219
268.037415	30.0
269.043915	34.0
281.044495	39.0
282.050812	27.0
283.060303	999.0
284.06311	123.0
293.044891	40.0
311.055206	759.0
312.058105	90.0
323.054688	52.0
341.064697	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683607
PEPMASS=431.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Vitexin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(c(c3o2)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-7-14-17(27)18(28)19(29)21(31-14)16-11(25)5-10(24)15-12(26)6-13(30-20(15)16)8-1-3-9(23)4-2-8/h1-6,14,17-19,21-25,27-29H,7H2/t14-,17-,18+,19-,21+/m1/s1
INCHIAUX=SGEWCQFRYRRZDC-VPRICQMDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683607
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683607
SCANS=220
117.033798	107.0
121.028999	20.0
135.044403	22.0
149.023804	21.0
161.023407	30.0
163.037094	27.0
239.068893	44.0
268.036987	58.0
269.043915	40.0
281.044006	48.0
282.051086	43.0
283.059998	999.0
284.06311	119.0
293.044312	52.0
295.059601	22.0
311.054413	117.0
323.054596	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683608
PEPMASS=463.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Spiraeoside - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI=InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
INCHIAUX=OIUBYZLTFSLSBY-HMGRVEAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683608
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683608
SCANS=221
301.035706	999.0
302.039215	109.0
463.088593	174.0
464.092285	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683609
PEPMASS=463.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Spiraeoside - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI=InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
INCHIAUX=OIUBYZLTFSLSBY-HMGRVEAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683609
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683609
SCANS=222
121.029503	43.0
151.004501	262.0
178.999207	142.0
229.051605	22.0
257.044586	24.0
273.040588	61.0
300.027496	625.0
301.035187	999.0
302.037811	124.0
463.088593	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683610
PEPMASS=463.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Spiraeoside - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI=InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
INCHIAUX=OIUBYZLTFSLSBY-HMGRVEAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683610
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683610
SCANS=223
107.015198	123.0
121.0298	251.0
149.027695	35.0
151.004196	999.0
152.009094	73.0
164.012894	40.0
169.014801	35.0
178.999496	383.0
227.035706	76.0
229.047806	82.0
243.030594	41.0
245.045502	82.0
255.030502	72.0
271.026215	122.0
272.032013	40.0
273.039886	98.0
283.027191	55.0
299.019592	54.0
300.027588	877.0
301.034393	424.0
302.036987	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683611
PEPMASS=463.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Spiraeoside - 60eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI=InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
INCHIAUX=OIUBYZLTFSLSBY-HMGRVEAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683611
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683611
SCANS=224
107.014702	132.0
121.029404	306.0
148.020096	50.0
149.026505	106.0
151.004395	999.0
152.009705	79.0
164.014008	70.0
178.999405	150.0
227.035706	110.0
229.042999	66.0
243.031799	180.0
245.0466	64.0
255.030701	118.0
271.024689	197.0
273.040009	64.0
283.026886	57.0
299.019501	59.0
300.027313	442.0
301.033997	99.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683614
PEPMASS=445.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Sissotrin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
INCHIAUX=LFEUICHQZGNOHD-RECXWPGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683614
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683614
SCANS=227
239.036896	3.0
240.043304	1.0
267.032593	4.0
267.067596	7.0
268.040314	53.0
268.068909	1.0
269.044006	6.0
282.05719	1.0
283.065002	999.0
283.1297	1.0
284.067688	145.0
285.070587	10.0
296.070007	3.0
297.079102	9.0
298.085693	1.0
300.063995	2.0
305.086395	4.0
307.064087	1.0
325.075592	14.0
326.076813	3.0
349.071808	3.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683615
PEPMASS=445.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Sissotrin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
INCHIAUX=LFEUICHQZGNOHD-RECXWPGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683615
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683615
SCANS=228
267.070099	1.0
268.040314	11.0
283.064911	999.0
284.067413	140.0
285.069305	8.0
305.082886	3.0
325.074799	23.0
326.078888	5.0
349.074707	3.0
355.086212	1.0
367.084991	2.0
445.118988	29.0
446.123291	8.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683618
PEPMASS=445.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Sissotrin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
INCHIAUX=LFEUICHQZGNOHD-RECXWPGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683618
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683618
SCANS=231
132.023102	12.0
135.010803	7.0
151.004807	6.0
167.052994	1.0
180.059906	4.0
183.045807	2.0
184.054901	2.0
195.047302	3.0
196.054199	4.0
198.034897	1.0
199.041107	1.0
200.048904	2.0
211.041504	12.0
212.048798	9.0
215.071396	2.0
223.041107	21.0
224.049393	38.0
225.054092	6.0
226.028702	16.0
226.0616	1.0
227.033905	3.0
237.056	2.0
239.037201	100.0
239.070496	2.0
240.044601	55.0
241.048294	6.0
250.029404	2.0
251.034393	3.0
252.044403	13.0
253.049698	6.0
254.062103	3.0
255.068497	2.0
264.044098	2.0
267.032501	112.0
268.041107	999.0
269.043793	130.0
270.045502	7.0
280.0383	2.0
281.046692	2.0
282.05661	3.0
283.063812	138.0
284.067413	23.0
285.071411	1.0
290.059814	3.0
295.064514	2.0
310.051086	2.0
930.904114	1.0
942.003784	1.0
1063.741577	1.0
1131.005737	1.0
1145.171509	1.0
1159.478149	1.0
1201.300659	1.0
1238.739868	1.0
1259.095459	1.0
1275.571167	1.0
1281.005371	1.0
1329.435303	1.0
1339.302002	1.0
1346.81897	1.0
1376.09436	1.0
1380.843506	1.0
1400.975464	1.0
1406.343262	1.0
1410.453491	1.0
1418.02063	1.0
1421.244019	1.0
1436.156494	1.0
1448.773804	1.0
1471.481445	1.0
1478.225952	1.0
1480.764282	1.0
1494.187866	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683619
PEPMASS=445.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Sissotrin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
INCHIAUX=LFEUICHQZGNOHD-RECXWPGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683619
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683619
SCANS=232
223.043198	2.0
224.049805	2.0
226.0271	1.0
239.037201	10.0
239.072601	3.0
240.045105	6.0
252.044601	5.0
254.060898	1.0
267.032593	12.0
267.068207	10.0
268.040802	286.0
269.044312	31.0
269.0849	1.0
270.044708	3.0
282.054688	5.0
283.065094	999.0
284.067902	152.0
285.069885	10.0
286.074799	1.0
290.060486	2.0
296.072113	3.0
297.078888	5.0
300.069611	1.0
305.084991	2.0
307.066315	2.0
310.050293	1.0
311.059113	1.0
325.072388	6.0
349.073303	1.0
1147.793091	1.0
1315.428833	1.0
1316.37854	1.0
1316.577515	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683620
PEPMASS=445.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Sissotrin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2coc3cc(cc(c3c2=O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
INCHI=InChI=1S/C22H22O10/c1-29-11-4-2-10(3-5-11)13-9-30-15-7-12(6-14(24)17(15)18(13)25)31-22-21(28)20(27)19(26)16(8-23)32-22/h2-7,9,16,19-24,26-28H,8H2,1H3/t16-,19-,20+,21-,22-/m1/s1
INCHIAUX=LFEUICHQZGNOHD-RECXWPGBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683620
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683620
SCANS=233
132.022903	3.0
151.004807	2.0
200.052704	1.0
211.042801	3.0
212.050705	2.0
215.071396	2.0
223.042404	8.0
224.049194	15.0
225.054001	3.0
226.0289	5.0
238.061798	1.0
239.037201	42.0
239.074005	4.0
240.044403	23.0
241.048401	3.0
251.036804	1.0
252.045197	21.0
253.051193	4.0
254.059204	4.0
255.066498	3.0
264.043793	3.0
267.032288	49.0
267.068512	7.0
268.041199	999.0
269.043488	134.0
270.046387	7.0
279.067413	2.0
281.046509	4.0
282.056793	6.0
283.064697	659.0
284.067413	107.0
285.070007	6.0
290.058594	4.0
292.040314	2.0
295.064514	1.0
296.068909	2.0
297.079895	2.0
307.065399	1.0
310.052704	2.0
311.053406	1.0
325.077393	1.0
830.79187	1.0
999.29303	1.0
1012.031677	1.0
1049.017944	1.0
1049.785889	1.0
1062.368408	1.0
1086.44397	1.0
1086.677734	1.0
1092.287109	1.0
1142.03894	1.0
1144.047241	1.0
1146.586304	1.0
1152.859985	1.0
1167.553955	1.0
1168.144287	1.0
1169.234009	1.0
1184.484985	1.0
1187.058594	2.0
1233.598633	1.0
1253.649292	1.0
1259.072144	1.0
1268.541382	1.0
1276.284546	1.0
1290.110718	1.0
1318.370972	1.0
1338.130005	1.0
1350.921753	1.0
1356.904053	1.0
1365.551514	2.0
1368.260132	1.0
1383.451782	1.0
1397.138306	1.0
1398.487305	1.0
1403.413696	1.0
1406.203369	1.0
1414.276733	2.0
1441.9375	1.0
1470.019409	1.0
1480.564087	1.0
1492.791748	2.0
1500.81604	1.0
1504.399536	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683628
PEPMASS=415.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Puerarin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2coc3c(c2=O)ccc(c3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
INCHIAUX=HKEAFJYKMMKDOR-VPRICQMDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683628
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683628
SCANS=241
267.065887	515.0
268.069214	51.0
277.050201	47.0
295.061005	999.0
296.063995	129.0
325.071106	22.0
415.102203	147.0
416.104706	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683630
PEPMASS=415.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Puerarin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2coc3c(c2=O)ccc(c3[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
INCHI=InChI=1S/C21H20O9/c22-7-14-17(26)18(27)19(28)21(30-14)15-13(24)6-5-11-16(25)12(8-29-20(11)15)9-1-3-10(23)4-2-9/h1-6,8,14,17-19,21-24,26-28H,7H2/t14-,17-,18+,19-,21+/m1/s1
INCHIAUX=HKEAFJYKMMKDOR-VPRICQMDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683630
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683630
SCANS=243
267.065704	23.0
295.060699	331.0
296.064392	41.0
415.103088	999.0
416.105988	153.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683633
PEPMASS=299.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Chrysoeriol - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(ccc1O)c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C16H12O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-7,17-19H,1H3
INCHIAUX=SCZVLDHREVKTSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683633
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683633
SCANS=246
256.035004	22.0
284.029999	999.0
285.033295	105.0
299.055206	586.0
300.058289	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683636
PEPMASS=255.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Demethyl medicarpin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc2c(cc1O)O[C@@H]3[C@H]2COc4c3ccc(c4)O
INCHI=InChI=1S/C15H12O4/c16-8-2-4-11-13(5-8)18-7-12-10-3-1-9(17)6-14(10)19-15(11)12/h1-6,12,15-17H,7H2/t12-,15-/m0/s1
INCHIAUX=ODMIEGVTNZNSLD-WFASDCNBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683636
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683636
SCANS=249
140.655197	541.0
212.049606	261.0
213.051407	321.0
237.058701	232.0
240.043304	463.0
242.045807	217.0
255.065598	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683639
PEPMASS=285.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Fisetin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2c(c(=O)c3ccc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,16-18,20H
INCHIAUX=XHEFDIBZLJXQHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683639
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683639
SCANS=252
121.027496	159.0
135.006699	216.0
149.022003	31.0
163.002106	127.0
227.035294	47.0
229.049606	83.0
241.049393	67.0
255.026993	999.0
256.030212	147.0
257.03949	88.0
283.020111	114.0
284.023499	42.0
285.035309	557.0
286.038086	76.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683642
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Formononetin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683642
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683642
SCANS=255
132.022507	45.0
135.009705	21.0
195.046204	31.0
223.041199	254.0
224.047501	86.0
251.035995	167.0
252.043701	999.0
253.046707	106.0
267.066406	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683643
PEPMASS=267.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Formononetin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683643
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683643
SCANS=256
252.043701	60.0
267.067108	999.0
268.069885	121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683645
PEPMASS=267.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Formononetin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2coc3cc(ccc3c2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
INCHIAUX=HKQYGTCOTHHOMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683645
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683645
SCANS=258
223.040894	26.0
251.035797	23.0
252.043793	999.0
253.046906	109.0
267.066711	567.0
268.070007	54.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683646
PEPMASS=285.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferol - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,16-18,20H
INCHIAUX=IYRMWMYZSQPJKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683646
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683646
SCANS=259
107.014	96.0
108.0214	181.0
109.029503	181.0
115.055496	100.0
117.034599	748.0
118.039803	86.0
121.028702	101.0
123.009399	72.0
130.042496	157.0
131.050705	242.0
133.031693	166.0
135.015305	217.0
136.017303	96.0
137.025696	134.0
143.050095	330.0
145.031296	373.0
151.005005	150.0
151.008606	150.0
154.042801	128.0
155.050201	148.0
156.056595	211.0
157.053696	314.0
158.040497	142.0
159.044998	420.0
161.026199	327.0
163.006104	155.0
164.0121	117.0
167.0513	127.0
169.048798	78.0
171.045502	296.0
173.036102	99.0
183.045303	167.0
184.052002	170.0
185.060699	375.0
187.040405	371.0
195.045593	78.0
196.052002	94.0
199.040298	128.0
201.056595	93.0
210.032394	81.0
211.041306	288.0
213.041901	81.0
214.029007	97.0
215.037094	85.0
219.031998	77.0
227.035004	601.0
228.041794	126.0
229.050293	378.0
239.034897	551.0
240.039902	166.0
243.031097	124.0
255.029007	373.0
256.035614	123.0
257.042999	73.0
267.030609	196.0
268.037689	107.0
285.041504	999.0
286.043304	180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683649
PEPMASS=255.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Liquiritigenin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1[C@@H]2CC(=O)c3ccc(cc3O2)O)O
INCHI=InChI=1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
INCHIAUX=FURUXTVZLHCCNA-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683649
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683649
SCANS=262
119.051201	999.0
120.054398	57.0
135.009796	558.0
136.013199	27.0
153.020401	42.0
255.068497	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683651
PEPMASS=433.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Naringenin-7-O-glucoside - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1[C@@H]2CC(=O)c3c(cc(cc3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
INCHI=InChI=1S/C21H22O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-6,14,16,18-24,26-28H,7-8H2/t14-,16+,18+,19-,20+,21+/m0/s1
INCHIAUX=DLIKSSGEMUFQOK-SFTVRKLSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683651
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683651
SCANS=264
119.052101	723.0
151.006607	833.0
177.0215	101.0
271.065491	999.0
272.069214	155.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683659
PEPMASS=579.174
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Naringin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683659
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683659
SCANS=272
107.014099	2.0
117.035103	1.0
119.050499	22.0
125.024597	9.0
145.029404	13.0
151.004303	238.0
152.007202	12.0
164.012299	3.0
165.018906	5.0
169.014404	2.0
175.003693	7.0
177.019196	17.0
187.039902	1.0
193.014297	8.0
205.014801	3.0
209.045197	1.0
217.014801	2.0
227.071304	7.0
229.051102	1.0
235.024902	35.0
236.029297	3.0
253.035797	6.0
270.053497	9.0
271.062592	999.0
272.065094	94.0
273.066895	5.0
277.0354	2.0
279.053894	1.0
285.076508	1.0
295.049805	10.0
296.049713	1.0
296.064209	1.0
297.060791	2.0
313.072205	35.0
314.075592	6.0
325.072113	2.0
337.075287	1.0
339.071899	33.0
340.075989	4.0
343.081909	2.0
355.085114	2.0
357.084991	3.0
373.093689	7.0
374.096313	2.0
415.102509	7.0
416.109009	1.0
417.118896	2.0
433.134705	4.0
434.135803	1.0
441.106903	5.0
459.116486	201.0
460.118896	27.0
461.122589	3.0
473.129089	1.0
579.173889	172.0
579.242188	2.0
580.177307	35.0
581.180176	4.0
1153.439697	1.0
1175.278809	1.0
1199.286865	1.0
1258.246826	1.0
1296.645264	1.0
1299.277222	1.0
1328.578979	1.0
1339.443604	1.0
1379.028564	1.0
1393.481812	1.0
1445.596802	1.0
1449.572266	1.0
1466.542725	1.0
1477.702026	1.0
1486.415283	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683660
PEPMASS=579.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Naringin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683660
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683660
SCANS=273
579.175415	999.0
579.935791	4.0
580.178284	180.0
581.179504	17.0
582.179382	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683661
PEPMASS=579.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Naringin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683661
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683661
SCANS=274
271.06131	16.0
272.065094	1.0
313.071106	2.0
373.094086	2.0
459.116394	28.0
460.122192	4.0
579.175415	999.0
579.275879	1.0
579.294312	1.0
579.935791	4.0
580.178528	175.0
581.179871	17.0
582.182312	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683662
PEPMASS=579.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Naringin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683662
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683662
SCANS=275
119.049896	1.0
145.029495	6.0
151.003601	26.0
152.006393	2.0
177.020493	4.0
193.013702	3.0
235.025101	16.0
236.026703	1.0
253.035507	4.0
270.052612	1.0
271.062408	343.0
272.065399	34.0
273.067413	2.0
277.037201	1.0
295.06131	4.0
297.062714	1.0
313.072693	25.0
314.075714	3.0
339.072388	13.0
340.076294	1.0
343.084198	2.0
355.081512	1.0
357.086212	2.0
373.092804	13.0
374.098785	2.0
397.093506	1.0
415.10321	4.0
416.105408	1.0
417.121185	3.0
433.131592	7.0
434.137512	1.0
441.102814	4.0
459.117401	291.0
460.11969	39.0
461.121887	4.0
473.128693	2.0
477.126007	1.0
561.15741	1.0
579.175171	999.0
579.294617	2.0
580.177979	183.0
580.252991	1.0
581.177979	18.0
582.177979	2.0
1467.199341	1.0
1492.48938	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683663
PEPMASS=579.172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Naringin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=DFPMSGMNTNDNHN-ZPHOTFPESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683663
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683663
SCANS=276
107.013397	11.0
108.020103	1.0
117.0336	2.0
119.0504	108.0
120.053497	7.0
121.027901	1.0
122.000504	1.0
125.0243	18.0
135.009201	1.0
136.016006	3.0
137.023102	1.0
143.0495	3.0
145.0289	14.0
146.032806	2.0
149.024307	3.0
151.004303	567.0
152.007004	28.0
153.011505	2.0
161.061203	2.0
164.011703	13.0
165.019501	15.0
166.022507	1.0
167.034698	1.0
169.013901	5.0
175.003204	10.0
177.019302	29.0
178.021393	2.0
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185.061203	3.0
187.039505	7.0
192.006699	1.0
193.015106	11.0
196.001907	3.0
203.069901	2.0
205.014694	3.0
217.013901	2.0
219.0289	1.0
227.071304	30.0
228.075302	3.0
229.0504	7.0
235.0242	13.0
236.028702	2.0
241.051498	3.0
242.057297	4.0
253.049805	5.0
269.045807	5.0
270.053589	14.0
271.062408	999.0
271.126099	1.0
272.065094	98.0
273.066101	5.0
279.051392	2.0
285.075989	2.0
295.050507	11.0
296.052399	2.0
296.06369	2.0
313.071991	19.0
314.077087	2.0
325.07309	2.0
339.073395	13.0
340.076111	2.0
357.080414	1.0
373.1008	1.0
415.10379	3.0
459.115814	26.0
460.117889	4.0
579.171509	10.0
580.176208	3.0
782.129089	1.0
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800.315674	1.0
850.97699	1.0
863.227173	1.0
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871.996521	1.0
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940.199524	1.0
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991.971313	1.0
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1002.219727	1.0
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1103.426758	1.0
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1305.497681	1.0
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1308.837524	1.0
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1321.561523	1.0
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1325.958252	1.0
1332.010132	1.0
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1349.962036	1.0
1350.210327	1.0
1354.211304	1.0
1356.358398	1.0
1357.328125	1.0
1359.599854	1.0
1367.700317	1.0
1369.618774	1.0
1370.091064	1.0
1374.235718	1.0
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1376.716187	1.0
1384.471802	1.0
1390.373535	1.0
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1400.295166	1.0
1406.099365	1.0
1424.221069	1.0
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1456.573364	1.0
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1486.110107	1.0
1488.266602	1.0
1497.536011	1.0
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1501.317871	1.0
1501.564819	1.0
1501.706665	1.0
1502.512695	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683665
PEPMASS=301.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Quercetin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683665
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683665
SCANS=278
121.030403	75.0
151.003296	273.0
178.998596	89.0
227.036407	30.0
229.047699	31.0
243.030304	57.0
257.041687	26.0
271.024994	999.0
272.02829	157.0
273.039093	66.0
299.019989	803.0
300.021912	118.0
301.035004	728.0
302.038513	102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683671
PEPMASS=301.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Quercetin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2c(c(=O)c3c(cc(cc3o2)O)O)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6/h1-5,16-19,21H
INCHIAUX=REFJWTPEDVJJIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683671
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683671
SCANS=284
271.024597	22.0
299.019989	719.0
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301.035614	999.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683673
PEPMASS=161.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Umbelliferone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(cc2c1ccc(=O)o2)O
INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683673
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683673
SCANS=286
117.035004	85.0
133.029694	607.0
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161.024704	999.0
162.027893	57.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683674
PEPMASS=161.024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Umbelliferone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(cc2c1ccc(=O)o2)O
INCHI=InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
INCHIAUX=ORHBXUUXSCNDEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683674
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683674
SCANS=287
105.035004	293.0
106.041199	51.0
117.034599	523.0
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123.044098	124.0
133.0298	999.0
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161.024399	540.0
162.026794	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683676
PEPMASS=911.459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Rha-Ara-GlcUA-Soyasapogenol B - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683676
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683676
SCANS=289
173.218307	3.0
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265.907196	3.0
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266.169495	3.0
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266.504791	3.0
266.592804	3.0
266.668915	3.0
266.684113	4.0
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266.752899	3.0
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267.122101	3.0
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267.558594	3.0
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268.93161	4.0
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911.458923	999.0
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912.462097	171.0
912.567322	3.0
912.593994	3.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683677
PEPMASS=911.459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Rha-Ara-GlcUA-Soyasapogenol B - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683677
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683677
SCANS=290
174.099197	2.0
183.196899	2.0
261.207489	3.0
262.928101	2.0
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265.1185	3.0
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265.324005	3.0
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266.021301	3.0
266.068512	3.0
266.105286	3.0
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266.445312	3.0
266.487396	3.0
266.505707	3.0
266.521393	3.0
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269.875214	3.0
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911.458984	999.0
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911.653687	4.0
911.698181	3.0
912.46228	189.0
913.464417	53.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683678
PEPMASS=911.459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Rha-Ara-GlcUA-Soyasapogenol B - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683678
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683678
SCANS=291
175.036194	3.0
176.033905	3.0
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262.994598	3.0
263.325409	2.0
263.543915	3.0
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264.370789	3.0
264.903503	3.0
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265.375885	2.0
265.48291	4.0
265.503113	2.0
265.522705	3.0
265.698212	3.0
266.045197	3.0
266.269104	3.0
266.307404	3.0
266.341614	4.0
266.714905	3.0
266.76889	3.0
266.786987	3.0
267.409607	3.0
267.54599	3.0
267.768585	3.0
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268.1008	3.0
268.183899	3.0
268.444397	2.0
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911.458984	999.0
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911.643616	3.0
911.685974	4.0
912.458618	184.0
913.464417	50.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683679
PEPMASS=911.459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Rha-Ara-GlcUA-Soyasapogenol B - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683679
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683679
SCANS=292
174.403702	2.0
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264.3367	3.0
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264.802002	2.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683680
PEPMASS=911.459
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Rha-Ara-GlcUA-Soyasapogenol B - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683680
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683680
SCANS=293
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683681
PEPMASS=957.525
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glc-Gal-GlcUA-Soyasapogenol B - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683681
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683681
SCANS=294
957.524719	999.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683682
PEPMASS=957.526
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glc-Gal-GlcUA-Soyasapogenol B - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683682
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683682
SCANS=295
957.526001	999.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683683
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glc-Gal-GlcUA-Soyasapogenol B - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683683
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683683
SCANS=296
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END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glc-Gal-GlcUA-Soyasapogenol B - 50eV [M-H]-
PI=Sumner
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SMILES=N/A
INCHI=N/A
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00004683684
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683684
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END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Glc-Gal-GlcUA-Soyasapogenol B - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
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SPECTRUMID=CCMSLIB00004683685
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SCANS=298
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683686
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
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PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccccc1c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-14-5-3-2-4-12(14)16-9-13(18)11-7-6-10(17)8-15(11)20-16/h2-9,17H,1H3
INCHIAUX=PFEQKIBOPJQNBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683686
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683686
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683687
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-Hydroxy-2'-methoxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccccc1c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-14-5-3-2-4-12(14)16-9-13(18)11-7-6-10(17)8-15(11)20-16/h2-9,17H,1H3
INCHIAUX=PFEQKIBOPJQNBI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683687
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683687
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00004683688
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683689
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
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SPECTRUMID=CCMSLIB00004683689
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683689
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00004683690
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1407.123535	2.0
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1446.132935	2.0
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1470.633179	2.0
1475.590454	2.0
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1481.32373	2.0
1490.650513	2.0
1495.082642	2.0
1497.55957	2.0
1504.023315	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683691
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Epicatechin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683691
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683691
SCANS=304
109.029503	868.0
121.029297	155.0
123.046204	395.0
125.024902	786.0
137.024704	487.0
149.025604	345.0
151.041901	403.0
165.024399	156.0
167.034897	187.0
179.036697	165.0
188.049301	176.0
203.068298	227.0
221.084793	312.0
227.068298	347.0
230.055298	157.0
245.080002	999.0
289.072205	615.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683692
PEPMASS=289.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Epicatechin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O)O)O
INCHI=InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m1/s1
INCHIAUX=PFTAWBLQPZVEMU-UKRRQHHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683692
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683692
SCANS=305
243.064194	20.0
245.080597	117.0
259.06131	53.0
287.055206	80.0
289.072113	999.0
290.074799	133.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683693
PEPMASS=301.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,7,3',4',5'-Pentahydroxyflavone (Robinetin) - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc2c(cc1O)oc(c(c2=O)O)c3cc(c(c(c3)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683693
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683693
SCANS=306
271.026001	21.0
272.0289	5.0
299.021515	98.0
300.025696	14.0
301.037109	999.0
302.040497	107.0
303.043091	17.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683694
PEPMASS=301.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,7,3',4',5'-Pentahydroxyflavone (Robinetin) - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc2c(cc1O)oc(c(c2=O)O)c3cc(c(c(c3)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683694
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683694
SCANS=307
109.030197	999.0
110.034203	53.0
119.013199	65.0
135.009399	425.0
137.024994	707.0
138.029099	60.0
163.005295	52.0
165.020996	62.0
187.042099	56.0
197.025406	84.0
226.028	79.0
227.037399	41.0
271.026611	42.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683695
PEPMASS=301.037
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,7,3',4',5'-Pentahydroxyflavone (Robinetin) - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc2c(cc1O)oc(c(c2=O)O)c3cc(c(c(c3)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683695
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683695
SCANS=308
109.030899	54.0
135.009399	383.0
137.024796	298.0
153.019501	65.0
163.003998	443.0
164.007904	39.0
165.019806	89.0
243.031006	38.0
255.031403	37.0
271.026489	361.0
272.029297	43.0
273.045105	37.0
299.020905	56.0
301.037292	999.0
302.040985	132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683696
PEPMASS=301.03
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,7,3',4',5'-Pentahydroxyflavone (Robinetin) - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc2c(cc1O)oc(c(c2=O)O)c3cc(c(c(c3)O)O)O
INCHI=InChI=1S/C15H10O7/c16-7-1-2-8-11(5-7)22-15(14(21)12(8)19)6-3-9(17)13(20)10(18)4-6/h1-5,16-18,20-21H
INCHIAUX=SOEDEYVDCDYMMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683696
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683696
SCANS=309
109.030602	535.0
135.008896	788.0
136.012802	101.0
137.025299	999.0
138.028595	99.0
153.020905	109.0
163.004303	156.0
165.019501	221.0
226.029999	77.0
243.030502	121.0
271.026215	198.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683707
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,6,3',4'-Tetrahydroxyflavone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2c(c(=O)c3cc(ccc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H
INCHIAUX=BXPBSBBFPNTFFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683707
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683707
SCANS=320
121.029602	999.0
135.010406	113.0
149.026505	163.0
211.038803	171.0
227.0336	140.0
229.048996	179.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683708
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,6,3',4'-Tetrahydroxyflavone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2c(c(=O)c3cc(ccc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H
INCHIAUX=BXPBSBBFPNTFFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683708
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683708
SCANS=321
163.0047	4.0
227.034302	12.0
228.040802	3.0
239.034698	57.0
240.038193	10.0
255.029404	30.0
256.032715	8.0
257.044708	7.0
283.024811	334.0
284.027893	57.0
285.040588	999.0
286.043701	106.0
287.045685	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683709
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,6,3',4'-Tetrahydroxyflavone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2c(c(=O)c3cc(ccc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H
INCHIAUX=BXPBSBBFPNTFFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683709
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683709
SCANS=322
121.0298	297.0
122.032303	28.0
135.008804	240.0
149.025604	49.0
163.003906	335.0
183.043701	66.0
199.041901	23.0
211.039093	74.0
213.050201	27.0
226.027496	38.0
227.034805	334.0
228.039398	83.0
229.050293	232.0
239.0345	558.0
240.038696	169.0
241.049103	101.0
255.029694	240.0
256.03421	31.0
257.046204	220.0
258.049896	24.0
283.024506	257.0
284.026703	57.0
285.040588	999.0
286.045105	141.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683710
PEPMASS=285.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,6,3',4'-Tetrahydroxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2c(c(=O)c3cc(ccc3o2)O)O)O)O
INCHI=InChI=1S/C15H10O6/c16-8-2-4-12-9(6-8)13(19)14(20)15(21-12)7-1-3-10(17)11(18)5-7/h1-6,16-18,20H
INCHIAUX=BXPBSBBFPNTFFT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683710
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683710
SCANS=323
107.015198	52.0
119.014297	75.0
121.0299	999.0
122.035004	107.0
135.009293	386.0
149.025299	170.0
163.004807	127.0
182.034805	56.0
183.044098	185.0
199.039703	58.0
210.030807	88.0
211.0401	101.0
213.052795	59.0
226.028702	84.0
227.034805	173.0
228.040497	68.0
229.049896	273.0
239.033707	138.0
240.042603	79.0
241.0513	61.0
255.029099	61.0
257.046387	66.0
285.039398	71.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683711
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,6,2',3'-Tetrahydroxyflavone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(c(c1)O)O)c2c(c(=O)c3cc(ccc3o2)O)O
INCHI=InChI=1S/C15H10O6/c16-7-4-5-11-9(6-7)13(19)14(20)15(21-11)8-2-1-3-10(17)12(8)18/h1-6,16-18,20H
INCHIAUX=KQRPHHDERPYSPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683711
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683711
SCANS=324
227.036194	14.0
239.034805	72.0
240.038696	13.0
255.029907	52.0
283.025513	317.0
284.028687	40.0
285.041107	999.0
286.044312	103.0
287.046295	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683712
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,6,2',3'-Tetrahydroxyflavone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(c(c1)O)O)c2c(c(=O)c3cc(ccc3o2)O)O
INCHI=InChI=1S/C15H10O6/c16-7-4-5-11-9(6-7)13(19)14(20)15(21-11)8-2-1-3-10(17)12(8)18/h1-6,16-18,20H
INCHIAUX=KQRPHHDERPYSPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683712
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683712
SCANS=325
121.029602	68.0
135.008301	88.0
149.024094	999.0
150.027603	59.0
163.003098	97.0
175.003296	85.0
211.039001	96.0
227.034897	367.0
229.050293	99.0
239.034805	272.0
255.029602	206.0
257.045593	140.0
267.030396	108.0
283.025208	90.0
285.040802	751.0
286.043793	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683713
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,6,2',3'-Tetrahydroxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(c(c1)O)O)c2c(c(=O)c3cc(ccc3o2)O)O
INCHI=InChI=1S/C15H10O6/c16-7-4-5-11-9(6-7)13(19)14(20)15(21-11)8-2-1-3-10(17)12(8)18/h1-6,16-18,20H
INCHIAUX=KQRPHHDERPYSPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683713
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683713
SCANS=326
108.021797	48.0
109.028297	41.0
119.014603	34.0
121.029503	196.0
122.031303	17.0
131.013	17.0
135.009003	82.0
143.049805	22.0
147.007904	28.0
148.015793	18.0
149.0242	999.0
150.0271	64.0
155.0504	23.0
163.002701	45.0
164.011597	19.0
175.002594	22.0
182.037292	18.0
183.044693	38.0
199.039902	30.0
210.032196	16.0
211.039001	49.0
227.034607	95.0
229.051407	34.0
239.033005	43.0
255.029999	17.0
257.046814	20.0
267.028503	19.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683714
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,6,2',3'-Tetrahydroxyflavone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(c(c1)O)O)c2c(c(=O)c3cc(ccc3o2)O)O
INCHI=InChI=1S/C15H10O6/c16-7-4-5-11-9(6-7)13(19)14(20)15(21-11)8-2-1-3-10(17)12(8)18/h1-6,16-18,20H
INCHIAUX=KQRPHHDERPYSPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683714
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683714
SCANS=327
108.021103	73.0
109.0289	72.0
115.053101	25.0
117.035301	36.0
119.014099	40.0
121.029503	589.0
122.033501	23.0
123.007599	26.0
135.007706	38.0
139.039993	48.0
143.050003	54.0
147.006897	24.0
149.024002	999.0
150.028	81.0
155.048294	25.0
171.046707	26.0
175.002304	37.0
182.035797	78.0
183.043503	40.0
199.040497	24.0
201.019501	25.0
210.0327	35.0
211.040497	32.0
227.035507	32.0
238.026794	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683715
PEPMASS=323.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isobavachin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(ccc2c1O[C@@H](CC2=O)c3ccc(cc3)O)O)C
INCHI=InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
INCHIAUX=KYFBXCHUXFKMGQ-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683715
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683715
SCANS=328
119.0495	5.0
203.072006	7.0
204.074402	1.0
221.082596	4.0
323.129913	999.0
324.133301	137.0
325.135101	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683716
PEPMASS=323.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isobavachin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(ccc2c1O[C@@H](CC2=O)c3ccc(cc3)O)O)C
INCHI=InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
INCHIAUX=KYFBXCHUXFKMGQ-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683716
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683716
SCANS=329
117.036102	7.0
119.050301	999.0
120.053398	56.0
121.055801	5.0
136.015594	7.0
143.050201	6.0
144.057602	8.0
145.028702	4.0
157.064697	16.0
159.0811	71.0
160.085297	9.0
201.054199	4.0
203.072006	110.0
204.074799	13.0
217.088806	4.0
221.081604	26.0
281.11911	8.0
323.129486	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683717
PEPMASS=323.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isobavachin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(ccc2c1O[C@@H](CC2=O)c3ccc(cc3)O)O)C
INCHI=InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
INCHIAUX=KYFBXCHUXFKMGQ-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683717
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683717
SCANS=330
117.034103	7.0
119.050102	999.0
120.021301	5.0
120.053497	65.0
121.055603	7.0
143.0504	6.0
144.057404	12.0
145.028198	6.0
157.065704	31.0
159.080399	32.0
203.069595	23.0
225.055695	6.0
237.058502	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683718
PEPMASS=323.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isobavachin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(=CCc1c(ccc2c1O[C@@H](CC2=O)c3ccc(cc3)O)O)C
INCHI=InChI=1S/C20H20O4/c1-12(2)3-8-15-17(22)10-9-16-18(23)11-19(24-20(15)16)13-4-6-14(21)7-5-13/h3-7,9-10,19,21-22H,8,11H2,1-2H3/t19-/m0/s1
INCHIAUX=KYFBXCHUXFKMGQ-IBGZPJMESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683718
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683718
SCANS=331
119.050201	999.0
120.053299	68.0
121.054497	5.0
157.064499	7.0
159.081207	43.0
160.083801	8.0
203.071899	617.0
204.074799	53.0
205.076996	9.0
221.082306	129.0
222.087006	20.0
281.118408	13.0
323.1297	453.0
324.132904	86.0
325.13501	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683723
PEPMASS=301.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hesperetin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683723
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683723
SCANS=336
125.025703	33.0
151.003693	37.0
164.0121	38.0
196.001205	24.0
199.040298	16.0
233.081802	16.0
240.042099	25.0
241.050598	30.0
242.059296	137.0
243.062103	25.0
257.081787	108.0
258.053589	48.0
258.08609	16.0
259.057098	16.0
268.0383	21.0
283.062195	29.0
286.048615	295.0
287.051514	36.0
301.072205	999.0
302.075592	96.0
303.077301	17.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683724
PEPMASS=301.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hesperetin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683724
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683724
SCANS=337
107.014198	119.0
108.023102	879.0
123.0103	165.0
124.017197	232.0
134.037903	794.0
135.0448	206.0
136.016907	999.0
151.004196	567.0
152.011597	112.0
158.041794	139.0
159.042099	113.0
164.011795	533.0
174.032104	121.0
196.001099	158.0
199.039398	128.0
200.042999	113.0
201.018799	116.0
214.066696	141.0
240.042007	109.0
241.0513	245.0
242.059998	187.0
243.029694	112.0
285.040314	355.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683725
PEPMASS=301.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hesperetin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683725
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683725
SCANS=338
242.060501	3.0
257.081787	5.0
258.057312	2.0
283.060699	2.0
286.048706	12.0
287.051514	2.0
301.072388	999.0
302.075592	118.0
303.077515	17.0
304.084015	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683726
PEPMASS=301.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hesperetin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
INCHI=InChI=1S/C16H14O6/c1-21-13-3-2-8(4-10(13)18)14-7-12(20)16-11(19)5-9(17)6-15(16)22-14/h2-6,14,17-19H,7H2,1H3/t14-/m0/s1
INCHIAUX=AIONOLUJZLIMTK-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683726
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683726
SCANS=339
108.022301	222.0
134.037903	466.0
136.017395	340.0
151.003906	748.0
164.011902	999.0
196.002304	417.0
201.021393	219.0
241.050598	195.0
242.058197	338.0
285.040192	227.0
286.048706	262.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683727
PEPMASS=447.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferol-3-O-glucoside - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
INCHI=InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683727
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683727
SCANS=340
284.033691	2.0
285.039215	7.0
286.043793	1.0
447.035614	1.0
447.093414	999.0
448.09671	162.0
449.097595	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683728
PEPMASS=447.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferol-3-O-glucoside - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
INCHI=InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683728
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683728
SCANS=341
151.0056	1.0
178.996307	1.0
227.034607	3.0
255.0298	6.0
256.033905	2.0
257.040985	1.0
284.03241	109.0
285.0401	148.0
286.042786	19.0
287.042999	2.0
327.052002	3.0
446.981903	1.0
447.093414	999.0
448.096497	152.0
449.098114	24.0
450.103699	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683729
PEPMASS=447.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferol-3-O-glucoside - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
INCHI=InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683729
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683729
SCANS=342
125.025497	2.0
151.005295	5.0
178.999603	2.0
227.034195	45.0
228.0383	9.0
229.047897	4.0
241.048599	2.0
243.030701	3.0
255.029495	97.0
255.065201	2.0
256.035492	30.0
257.042694	10.0
267.029297	1.0
269.04361	2.0
283.060486	2.0
284.032806	999.0
285.039215	312.0
286.041901	38.0
287.044708	3.0
299.056396	2.0
327.051697	11.0
328.055908	2.0
357.061401	2.0
447.093689	232.0
448.096405	32.0
449.097595	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683730
PEPMASS=447.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferol-3-O-glucoside - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
INCHI=InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683730
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683730
SCANS=343
151.004898	5.0
152.011597	2.0
211.041901	2.0
213.052704	2.0
227.034103	511.0
228.037796	65.0
229.047699	23.0
230.053802	4.0
239.033798	4.0
240.041702	3.0
241.050598	4.0
255.029404	797.0
256.03479	172.0
257.041687	29.0
258.046295	3.0
267.026886	3.0
269.045807	2.0
284.032715	999.0
285.038788	277.0
286.040009	29.0
287.046112	6.0
299.056213	2.0
327.05069	3.0
447.090698	11.0
448.0979	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683731
PEPMASS=447.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferol-3-O-glucoside - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2c(c(=O)c3c(cc(cc3o2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
INCHI=InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17+,18-,21+/m1/s1
INCHIAUX=JPUKWEQWGBDDQB-QSOFNFLRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683731
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683731
SCANS=344
132.024399	3.0
151.004898	4.0
163.005707	3.0
183.045395	4.0
187.041702	3.0
200.046997	3.0
211.039307	7.0
212.042404	2.0
226.023895	5.0
227.034302	999.0
228.038101	115.0
229.047699	29.0
230.052399	5.0
239.034897	10.0
240.038101	4.0
241.048096	5.0
243.026001	3.0
255.029404	987.0
256.033508	162.0
257.037811	22.0
258.045288	4.0
283.022705	3.0
284.03241	161.0
285.038788	72.0
286.044189	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683737
PEPMASS=287.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6,7,3',4'-Tetrahydroxyflavanone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683737
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683737
SCANS=350
111.008499	16.0
135.045807	28.0
151.004196	46.0
152.006699	6.0
161.025101	6.0
177.019699	7.0
199.039902	11.0
215.0354	7.0
223.038803	39.0
224.042892	11.0
241.049805	70.0
242.054703	13.0
257.044312	6.0
267.029114	60.0
268.0336	6.0
269.044098	5.0
285.040497	62.0
285.568909	4.0
286.043915	17.0
287.056488	999.0
288.059509	112.0
289.061005	20.0
290.067291	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683738
PEPMASS=287.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6,7,3',4'-Tetrahydroxyflavanone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683738
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683738
SCANS=351
107.014198	44.0
111.0093	126.0
123.0093	86.0
133.029907	32.0
134.036301	24.0
135.045502	998.0
136.049896	80.0
151.003906	999.0
152.007904	47.0
161.025299	50.0
165.020004	39.0
169.009903	31.0
199.038193	48.0
215.034805	39.0
223.040207	116.0
224.046295	56.0
225.049805	25.0
241.049194	47.0
245.042999	27.0
267.029999	31.0
269.044891	24.0
287.057404	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683739
PEPMASS=287.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6,7,3',4'-Tetrahydroxyflavanone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683739
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683739
SCANS=352
107.015099	118.0
109.029503	21.0
111.010002	46.0
123.009804	106.0
124.014503	30.0
125.024696	26.0
134.038406	31.0
135.045502	999.0
136.049896	85.0
151.003906	312.0
161.027496	30.0
165.023499	38.0
169.953705	28.0
174.033401	21.0
198.033798	20.0
199.040894	20.0
223.038498	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683740
PEPMASS=283.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,7-Dihydroxy-2'-methoxyflavone - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccccc1c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C16H12O5/c1-20-13-5-3-2-4-10(13)14-8-12(19)16-11(18)6-9(17)7-15(16)21-14/h2-8,17-18H,1H3
INCHIAUX=SWYVZKGICYEZDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683740
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683740
SCANS=353
122.000702	493.0
133.029907	991.0
149.995697	425.0
157.029999	647.0
167.051804	337.0
211.040604	999.0
223.040497	343.0
239.036102	860.0
267.031189	879.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683741
PEPMASS=283.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,7-Dihydroxy-2'-methoxyflavone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccccc1c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C16H12O5/c1-20-13-5-3-2-4-10(13)14-8-12(19)16-11(18)6-9(17)7-15(16)21-14/h2-8,17-18H,1H3
INCHIAUX=SWYVZKGICYEZDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683741
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683741
SCANS=354
117.034401	67.0
122.001099	503.0
133.029297	85.0
149.996002	230.0
157.029205	51.0
195.044907	84.0
196.052597	224.0
211.0392	91.0
223.040894	170.0
239.035095	420.0
240.043106	437.0
241.048706	108.0
251.036407	59.0
267.030487	999.0
268.036987	360.0
269.040314	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683742
PEPMASS=283.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,7-Dihydroxy-2'-methoxyflavone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccccc1c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C16H12O5/c1-20-13-5-3-2-4-10(13)14-8-12(19)16-11(18)6-9(17)7-15(16)21-14/h2-8,17-18H,1H3
INCHIAUX=SWYVZKGICYEZDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683742
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683742
SCANS=355
122.000298	3.0
196.053604	5.0
199.040497	1.0
211.042603	1.0
224.050201	1.0
227.035507	1.0
239.035904	6.0
239.075394	2.0
240.043503	80.0
241.047394	9.0
242.050201	2.0
251.035294	1.0
267.030487	47.0
268.038391	579.0
269.041809	60.0
270.043793	9.0
283.06189	999.0
284.065094	121.0
285.067108	16.0
286.071014	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683743
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,7-Dihydroxy-2'-methoxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccccc1c2cc(=O)c3c(cc(cc3o2)O)O
INCHI=InChI=1S/C16H12O5/c1-20-13-5-3-2-4-10(13)14-8-12(19)16-11(18)6-9(17)7-15(16)21-14/h2-8,17-18H,1H3
INCHIAUX=SWYVZKGICYEZDR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683743
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683743
SCANS=356
122.0009	102.0
123.0047	7.0
133.0298	5.0
135.008194	13.0
148.016296	10.0
149.995605	28.0
151.000504	4.0
171.047195	5.0
172.051498	5.0
185.023605	4.0
195.048401	5.0
196.053604	89.0
197.057205	16.0
199.042694	4.0
211.040894	14.0
212.047195	7.0
223.038696	10.0
224.048996	18.0
225.017502	4.0
227.034698	9.0
239.035995	74.0
240.043701	625.0
241.0466	81.0
242.0504	10.0
249.021698	7.0
250.026398	4.0
251.035904	13.0
267.030396	459.0
268.038208	999.0
269.041107	117.0
270.044891	15.0
283.06131	231.0
284.063995	34.0
285.066498	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683744
PEPMASS=299.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7,4'-Dimethoxy-5-hydroxyflavanone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)C2CC(=O)c3c(cc(cc3O2)OC)O
INCHI=InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3
INCHIAUX=CKEXCBVNKRHAMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683744
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683744
SCANS=357
165.020004	125.0
166.021301	18.0
191.035294	23.0
241.050095	41.0
255.066299	24.0
256.07251	46.0
257.080109	18.0
266.058502	16.0
267.066315	12.0
269.044586	80.0
270.049011	14.0
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281.082092	25.0
283.059906	94.0
284.067993	282.0
285.071686	49.0
299.092102	999.0
300.094788	128.0
301.098206	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683745
PEPMASS=299.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7,4'-Dimethoxy-5-hydroxyflavanone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)C2CC(=O)c3c(cc(cc3O2)OC)O
INCHI=InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3
INCHIAUX=CKEXCBVNKRHAMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683745
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683745
SCANS=358
119.050003	999.0
121.0289	213.0
149.996506	275.0
165.018997	400.0
241.050095	512.0
268.037811	413.0
283.059296	214.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683746
PEPMASS=299.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7,4'-Dimethoxy-5-hydroxyflavanone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)C2CC(=O)c3c(cc(cc3O2)OC)O
INCHI=InChI=1S/C17H16O5/c1-20-11-5-3-10(4-6-11)15-9-14(19)17-13(18)7-12(21-2)8-16(17)22-15/h3-8,15,18H,9H2,1-2H3
INCHIAUX=CKEXCBVNKRHAMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683746
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683746
SCANS=359
119.050301	516.0
121.031197	181.0
149.995895	131.0
165.019196	999.0
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191.034698	134.0
210.015106	104.0
238.062195	102.0
241.048798	715.0
242.054306	107.0
255.066895	127.0
256.071808	114.0
268.037811	123.0
269.043793	385.0
283.060486	684.0
284.066589	312.0
299.093414	158.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683747
PEPMASS=357.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Corymbosin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O
INCHI=InChI=1S/C19H18O7/c1-22-11-7-12(20)18-13(21)9-14(26-15(18)8-11)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3
INCHIAUX=FLCVGMVLNHYJAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683747
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683747
SCANS=360
284.022095	16.0
298.038788	16.0
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313.059998	38.0
314.070496	17.0
327.04541	589.0
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341.062897	46.0
342.069702	753.0
343.072205	142.0
357.094604	999.0
358.097992	157.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683748
PEPMASS=357.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Corymbosin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O
INCHI=InChI=1S/C19H18O7/c1-22-11-7-12(20)18-13(21)9-14(26-15(18)8-11)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3
INCHIAUX=FLCVGMVLNHYJAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683748
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683748
SCANS=361
342.071686	39.0
357.095215	999.0
358.098694	191.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683751
PEPMASS=357.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Corymbosin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COC1=CC(=C2C(=C1)OC(=CC2=O)C3=CC(=C(C(=C3)OC)OC)OC)O
INCHI=InChI=1S/C19H18O7/c1-22-11-7-12(20)18-13(21)9-14(26-15(18)8-11)10-5-16(23-2)19(25-4)17(6-10)24-3/h5-9,20H,1-4H3
INCHIAUX=FLCVGMVLNHYJAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683751
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683751
SCANS=364
165.022293	23.0
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256.024811	38.0
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300.049103	61.0
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327.045685	999.0
328.050201	187.0
341.064392	63.0
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343.073486	38.0
357.091705	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683752
PEPMASS=595.17
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Eriodictyol-7-neohesperidoside - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)O)O)CO)O)O)O)O)O
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INCHIAUX=OBKKEZLIABHSGY-DOYQYKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683752
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683752
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END IONS

BEGIN IONS
TITLE=CCMSLIB00004683753
PEPMASS=595.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Eriodictyol-7-neohesperidoside - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=OBKKEZLIABHSGY-DOYQYKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683753
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683753
SCANS=366
287.054504	3.0
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595.168396	999.0
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597.175171	41.0
598.182495	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683754
PEPMASS=595.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Eriodictyol-7-neohesperidoside - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=OBKKEZLIABHSGY-DOYQYKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683754
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683754
SCANS=367
459.112	1.0
593.152283	10.0
594.155884	4.0
594.424988	1.0
595.008118	1.0
595.059021	2.0
595.168701	999.0
596.17218	254.0
597.174194	43.0
598.172424	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683755
PEPMASS=595.169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Eriodictyol-7-neohesperidoside - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=OBKKEZLIABHSGY-DOYQYKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683755
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683755
SCANS=368
135.045395	12.0
151.003494	23.0
161.025299	3.0
193.015305	2.0
223.040405	3.0
235.025208	20.0
236.027893	4.0
253.035995	5.0
271.055786	2.0
285.038788	3.0
286.048401	2.0
287.05661	50.0
288.056488	6.0
295.048309	2.0
297.063507	2.0
329.067108	5.0
339.074097	11.0
340.074188	3.0
357.087494	2.0
389.081604	2.0
429.085114	2.0
433.132294	2.0
441.106903	5.0
449.113098	3.0
459.115906	525.0
460.11969	93.0
461.119812	12.0
462.128601	2.0
475.126801	3.0
476.123901	2.0
477.131195	2.0
577.155518	4.0
578.168091	2.0
593.154602	10.0
594.156189	5.0
595.168579	999.0
596.172119	219.0
597.172974	39.0
598.175598	3.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683756
PEPMASS=595.168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Eriodictyol-7-neohesperidoside - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H32O15/c1-9-20(33)22(35)24(37)26(38-9)42-25-23(36)21(34)18(8-28)41-27(25)39-11-5-14(31)19-15(32)7-16(40-17(19)6-11)10-2-3-12(29)13(30)4-10/h2-6,9,16,18,20-31,33-37H,7-8H2,1H3/t9-,16-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=OBKKEZLIABHSGY-DOYQYKRZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683756
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683756
SCANS=369
135.045395	208.0
151.003693	589.0
152.006607	38.0
235.025696	162.0
287.056305	189.0
288.057709	44.0
339.072113	95.0
459.115997	999.0
460.118713	156.0
461.1203	33.0
595.167725	260.0
596.169983	54.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683757
PEPMASS=299.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Farrerol - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=Cc1c(c(c2c(c1O)C(=O)CC(O2)c3ccc(cc3)O)C)O
INCHI=InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3
INCHIAUX=DYHOLQACRGJEHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683757
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683757
SCANS=370
119.049896	1.0
179.034897	4.0
299.092896	999.0
300.095886	127.0
301.098114	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683758
PEPMASS=299.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Farrerol - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=Cc1c(c(c2c(c1O)C(=O)CC(O2)c3ccc(cc3)O)C)O
INCHI=InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3
INCHIAUX=DYHOLQACRGJEHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683758
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683758
SCANS=371
111.045197	6.0
119.0504	155.0
120.053802	10.0
135.045395	65.0
136.048904	5.0
145.0298	7.0
151.040207	9.0
153.055298	6.0
179.035095	442.0
180.037994	29.0
181.039993	2.0
193.050797	21.0
197.0448	5.0
205.050293	24.0
206.054504	3.0
255.102203	4.0
257.081696	8.0
281.081512	4.0
299.09259	999.0
300.095612	112.0
301.098511	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683759
PEPMASS=299.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Farrerol - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=Cc1c(c(c2c(c1O)C(=O)CC(O2)c3ccc(cc3)O)C)O
INCHI=InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3
INCHIAUX=DYHOLQACRGJEHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683759
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683759
SCANS=372
111.044701	65.0
117.034798	28.0
119.050201	999.0
120.0532	57.0
123.044998	54.0
135.045303	164.0
136.049805	15.0
145.029999	19.0
151.0401	56.0
165.054794	33.0
179.034698	60.0
193.050507	21.0
229.085999	16.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683760
PEPMASS=299.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Farrerol - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=Cc1c(c(c2c(c1O)C(=O)CC(O2)c3ccc(cc3)O)C)O
INCHI=InChI=1S/C17H16O5/c1-8-15(20)9(2)17-14(16(8)21)12(19)7-13(22-17)10-3-5-11(18)6-4-10/h3-6,13,18,20-21H,7H2,1-2H3
INCHIAUX=DYHOLQACRGJEHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683760
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683760
SCANS=373
111.044701	64.0
119.050301	999.0
120.053596	64.0
121.028702	9.0
123.045097	18.0
135.045303	352.0
136.048203	24.0
145.029205	24.0
151.040405	71.0
161.060699	10.0
164.048294	8.0
165.055405	24.0
179.034897	486.0
180.038193	31.0
193.0504	79.0
205.0504	31.0
229.086105	11.0
257.082306	19.0
299.092804	53.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683761
PEPMASS=253.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4'-Dihydroxyflavone - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc2c(c1)c(=O)cc(o2)c3ccc(c(c3)O)O
INCHI=InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
INCHIAUX=SRNPMQHYWVKBAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683761
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683761
SCANS=374
104.025902	41.0
115.019798	128.0
132.021698	450.0
133.029404	999.0
134.032593	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683762
PEPMASS=253.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4'-Dihydroxyflavone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc2c(c1)c(=O)cc(o2)c3ccc(c(c3)O)O
INCHI=InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
INCHIAUX=SRNPMQHYWVKBAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683762
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683762
SCANS=375
115.019302	27.0
117.034698	49.0
132.0224	153.0
133.029602	999.0
134.033401	69.0
135.035202	13.0
225.051804	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683763
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4'-Dihydroxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc2c(c1)c(=O)cc(o2)c3ccc(c(c3)O)O
INCHI=InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
INCHIAUX=SRNPMQHYWVKBAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683763
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683763
SCANS=376
117.034897	36.0
118.0383	7.0
132.021698	46.0
133.029602	999.0
134.033005	59.0
169.066498	7.0
209.060898	14.0
211.041397	10.0
225.056702	28.0
253.050903	70.0
254.055099	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683764
PEPMASS=253.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4'-Dihydroxyflavone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc2c(c1)c(=O)cc(o2)c3ccc(c(c3)O)O
INCHI=InChI=1S/C15H10O4/c16-11-6-5-9(7-13(11)18)15-8-12(17)10-3-1-2-4-14(10)19-15/h1-8,16,18H
INCHIAUX=SRNPMQHYWVKBAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683764
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683764
SCANS=377
132.021896	3.0
133.029404	143.0
134.033005	10.0
209.061005	5.0
225.054199	27.0
235.042999	4.0
252.045303	3.0
253.050903	999.0
254.053802	101.0
255.055496	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683765
PEPMASS=299.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5-Hydroxy-3',4'-dimethoxyflavanone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683765
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683765
SCANS=378
161.021896	118.0
225.053299	572.0
269.044312	254.0
283.05719	223.0
284.066711	605.0
299.090912	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683766
PEPMASS=299.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5-Hydroxy-3',4'-dimethoxyflavanone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683766
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683766
SCANS=379
135.008804	826.0
225.054703	906.0
241.048996	999.0
269.045288	751.0
283.058105	757.0
284.066589	419.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683767
PEPMASS=315.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,6-Dihydroxy-3',4'-dimethoxyflavanone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683767
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683767
SCANS=380
151.007996	140.0
283.01181	168.0
313.069611	224.0
315.084595	999.0
316.094513	217.0
317.086792	107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683768
PEPMASS=315.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,6-Dihydroxy-3',4'-dimethoxyflavanone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683768
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683768
SCANS=381
150.0	289.0
230.059204	432.0
256.074188	370.0
272.068695	318.0
273.077393	307.0
274.080811	399.0
297.076385	256.0
300.065704	372.0
313.067505	286.0
315.086914	999.0
316.097107	432.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683769
PEPMASS=315.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,7-Dihydroxy-3',4'-dimethoxyflavanone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683769
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683769
SCANS=382
107.013702	36.0
108.020699	102.0
123.006699	59.0
124.0149	141.0
125.023499	43.0
136.014496	280.0
151.001404	120.0
152.008804	178.0
164.009796	999.0
165.014099	79.0
177.018295	33.0
195.999802	272.0
197.001404	34.0
199.0383	45.0
205.086395	23.0
213.052002	24.0
215.035904	22.0
217.048004	22.0
227.070801	24.0
229.048798	39.0
229.088699	21.0
230.060898	37.0
231.060196	24.0
241.050003	62.0
243.030304	33.0
245.0811	31.0
247.095398	21.0
253.074493	22.0
255.067307	23.0
257.045593	102.0
258.052185	79.0
259.053314	26.0
271.061615	140.0
272.066315	25.0
273.076904	205.0
274.082001	33.0
281.047302	39.0
285.040894	507.0
286.0448	47.0
299.055115	270.0
300.062897	249.0
301.067108	41.0
315.086914	511.0
316.089111	72.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683770
PEPMASS=315.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,7-Dihydroxy-3',4'-dimethoxyflavanone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683770
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683770
SCANS=383
107.013802	217.0
108.021202	999.0
119.0513	125.0
123.006897	227.0
124.016197	305.0
125.0233	111.0
133.0289	90.0
135.043793	135.0
136.014999	839.0
147.044006	102.0
151.002106	358.0
152.008606	92.0
155.048599	72.0
164.009598	754.0
165.013901	76.0
174.035202	75.0
175.037796	136.0
185.059097	80.0
189.052902	128.0
196.000198	257.0
199.037796	172.0
200.043503	95.0
213.054794	86.0
215.033203	78.0
216.040497	65.0
217.048401	107.0
227.071198	172.0
229.049606	92.0
230.0569	66.0
241.048904	145.0
243.031403	123.0
255.063904	86.0
257.044495	341.0
258.048187	108.0
271.06189	184.0
285.04071	316.0
299.057404	191.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683771
PEPMASS=451.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Aspalathin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=O=C(c1c(O)c(c(O)cc1O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CCc3ccc(O)c(O)c3
INCHI=InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1
INCHIAUX=VCPUQYKWJRESOC-VJXVFPJBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683771
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683771
SCANS=384
167.035202	8.0
193.014801	14.0
209.0457	7.0
223.024002	9.0
239.055603	6.0
289.073303	11.0
313.071594	5.0
329.06781	170.0
330.070587	34.0
331.083801	999.0
332.087189	125.0
333.089203	16.0
343.08371	6.0
359.078613	40.0
360.082092	10.0
361.094604	166.0
362.097687	26.0
373.095215	8.0
433.115112	16.0
449.109406	9.0
451.126404	40.0
452.130188	9.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683772
PEPMASS=451.122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Aspalathin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=O=C(c1c(O)c(c(O)cc1O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CCc3ccc(O)c(O)c3
INCHI=InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1
INCHIAUX=VCPUQYKWJRESOC-VJXVFPJBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683772
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683772
SCANS=385
125.024696	54.0
135.0457	89.0
151.004501	23.0
165.056	17.0
167.035294	207.0
179.035904	17.0
193.014404	164.0
194.018402	19.0
197.045105	32.0
209.045898	258.0
210.048798	30.0
221.0457	39.0
223.024994	73.0
239.056198	135.0
289.07251	61.0
301.071289	16.0
313.071594	30.0
329.067413	80.0
330.072205	23.0
331.083893	999.0
332.087097	132.0
333.088593	17.0
343.081787	15.0
359.081085	30.0
361.094788	214.0
362.098114	41.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683773
PEPMASS=451.127
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Aspalathin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=O=C(c1c(O)c(c(O)cc1O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CCc3ccc(O)c(O)c3
INCHI=InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1
INCHIAUX=VCPUQYKWJRESOC-VJXVFPJBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683773
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683773
SCANS=386
329.067596	145.0
330.070404	30.0
331.08371	400.0
332.086609	66.0
333.089294	7.0
359.078491	16.0
361.093689	30.0
362.096802	6.0
433.116486	6.0
449.111603	169.0
450.114502	43.0
451.126801	999.0
452.130005	136.0
453.131592	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683774
PEPMASS=451.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Aspalathin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=O=C(c1c(O)c(c(O)cc1O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CCc3ccc(O)c(O)c3
INCHI=InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1
INCHIAUX=VCPUQYKWJRESOC-VJXVFPJBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683774
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683774
SCANS=387
109.0298	93.0
121.029701	50.0
123.045097	131.0
125.024696	434.0
135.045502	520.0
137.024704	56.0
137.060501	90.0
151.003403	75.0
165.020996	66.0
165.056107	72.0
167.0354	999.0
168.038803	65.0
179.035797	121.0
193.014206	175.0
197.045105	74.0
209.0457	716.0
210.049301	66.0
221.046204	70.0
223.025497	75.0
239.056702	169.0
331.083893	134.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683775
PEPMASS=451.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Aspalathin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=O=C(c1c(O)c(c(O)cc1O)[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)CO)CCc3ccc(O)c(O)c3
INCHI=InChI=1S/C21H24O11/c22-7-14-17(28)19(30)20(31)21(32-14)16-13(27)6-12(26)15(18(16)29)10(24)4-2-8-1-3-9(23)11(25)5-8/h1,3,5-6,14,17,19-23,25-31H,2,4,7H2/t14-,17-,19+,20-,21+/m1/s1
INCHIAUX=VCPUQYKWJRESOC-VJXVFPJBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683775
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683775
SCANS=388
109.0299	195.0
121.029999	106.0
123.045403	362.0
125.024696	583.0
135.045197	885.0
136.049698	71.0
137.024399	137.0
137.060501	216.0
151.003494	86.0
165.055695	84.0
167.035507	999.0
179.034805	181.0
193.014893	78.0
209.046097	252.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683776
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Tectochrysin (5-hydroxy-7-methoxyflavone) - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(c2c(=O)cc(oc2c1)c3ccccc3)O
INCHI=InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3
INCHIAUX=IRZVHDLBAYNPCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683776
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683776
SCANS=389
252.040802	53.0
267.065887	999.0
268.06839	108.0
269.064789	72.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683778
PEPMASS=267.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Tectochrysin (5-hydroxy-7-methoxyflavone) - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(c2c(=O)cc(oc2c1)c3ccccc3)O
INCHI=InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3
INCHIAUX=IRZVHDLBAYNPCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683778
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683778
SCANS=391
165.019394	102.0
223.742798	70.0
224.047195	690.0
225.051102	50.0
226.048996	78.0
252.040604	551.0
253.043396	93.0
267.063812	999.0
268.068512	162.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683779
PEPMASS=285.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranetin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
INCHIAUX=HMUJXQRRKBLVOO-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683779
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683779
SCANS=392
108.021599	1.0
136.017303	4.0
151.004303	14.0
164.012405	47.0
165.015793	3.0
175.076508	3.0
177.020599	1.0
196.001999	14.0
197.005707	1.0
199.075806	2.0
201.054993	1.0
217.087006	3.0
225.055496	1.0
226.063797	3.0
227.035004	1.0
228.043396	2.0
241.086807	7.0
242.091507	1.0
243.066803	57.0
244.070297	6.0
257.082092	2.0
269.046814	1.0
270.053589	41.0
271.05719	6.0
285.077606	999.0
286.080994	107.0
287.082306	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683780
PEPMASS=285.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranetin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
INCHIAUX=HMUJXQRRKBLVOO-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683780
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683780
SCANS=393
107.014397	63.0
108.022003	117.0
109.026802	11.0
119.050201	6.0
120.022499	8.0
122.002403	8.0
123.008904	36.0
124.017303	27.0
125.023697	9.0
132.057495	8.0
133.031204	5.0
134.037903	6.0
136.017303	357.0
137.021301	28.0
145.029694	7.0
149.026398	5.0
151.004303	388.0
152.007294	27.0
153.008194	9.0
156.058807	8.0
158.036102	6.0
159.045807	17.0
160.053101	14.0
161.055801	5.0
164.012497	999.0
165.0159	77.0
166.016693	7.0
169.014893	5.0
171.045303	6.0
172.053894	5.0
175.077194	86.0
176.0793	6.0
177.020096	27.0
178.022507	7.0
183.0466	9.0
184.054001	13.0
186.033295	37.0
187.040604	24.0
196.002106	302.0
197.005203	17.0
197.062393	5.0
198.008301	7.0
198.068298	26.0
199.077301	31.0
200.048401	19.0
200.081802	7.0
201.056396	49.0
202.064499	16.0
215.073105	28.0
216.075302	5.0
217.086807	29.0
223.077194	6.0
225.055405	20.0
226.063797	39.0
227.034897	46.0
227.070297	5.0
228.042801	64.0
229.047195	10.0
241.0495	8.0
241.087494	37.0
242.058105	20.0
242.094101	5.0
243.066895	328.0
244.070801	32.0
245.073395	5.0
252.044296	5.0
257.082794	19.0
269.045898	19.0
270.053802	114.0
271.056213	18.0
285.077515	477.0
286.080292	82.0
287.083801	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683781
PEPMASS=285.078
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranetin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
INCHI=InChI=1S/C16H14O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-7,14,17-18H,8H2,1H3/t14-/m0/s1
INCHIAUX=HMUJXQRRKBLVOO-AWEZNQCLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683781
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683781
SCANS=394
243.066406	2.0
270.054596	1.0
285.049286	1.0
285.077911	999.0
286.080811	127.0
287.082703	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683785
PEPMASS=285.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Sakuranetin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(c2c(c1)OC(CC2=O)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3
INCHIAUX=DJOJDHGQRNZXQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683785
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683785
SCANS=398
119.050598	9.0
165.019897	38.0
166.0233	2.0
191.034302	2.0
285.077393	999.0
286.080414	113.0
287.082306	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683786
PEPMASS=285.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Sakuranetin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(c2c(c1)OC(CC2=O)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H14O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-7,14,17-18H,8H2,1H3
INCHIAUX=DJOJDHGQRNZXQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683786
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683786
SCANS=399
119.050598	989.0
120.0541	58.0
121.0298	16.0
145.029297	11.0
149.995895	15.0
165.020203	999.0
166.0233	66.0
179.034393	9.0
191.035797	12.0
285.076813	220.0
286.080292	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683793
PEPMASS=239.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6-Hydroxyflavanone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)C2CC(=O)c3cc(ccc3O2)O
INCHI=InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2
INCHIAUX=XYHWPQUEOOBIOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683793
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683793
SCANS=406
107.012901	307.0
108.0215	999.0
109.024803	139.0
135.008102	741.0
136.012604	121.0
195.081299	207.0
197.058105	124.0
211.073502	173.0
221.057693	178.0
239.069305	710.0
240.074707	116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683794
PEPMASS=239.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=6-Hydroxyflavanone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)C2CC(=O)c3cc(ccc3O2)O
INCHI=InChI=1S/C15H12O3/c16-11-6-7-14-12(8-11)13(17)9-15(18-14)10-4-2-1-3-5-10/h1-8,15-16H,9H2
INCHIAUX=XYHWPQUEOOBIOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683794
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683794
SCANS=407
108.022301	17.0
123.0065	7.0
135.007797	43.0
195.082993	11.0
211.076401	12.0
239.070908	999.0
240.074402	134.0
241.076294	16.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683796
PEPMASS=311.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4'-Dimethoxy-7-hydroxyflavanone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683796
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683796
SCANS=409
253.052094	33.0
267.067505	72.0
281.046906	197.0
282.05011	26.0
295.062408	140.0
296.070801	766.0
297.074188	90.0
311.094604	999.0
312.097504	128.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683797
PEPMASS=311.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4'-Dimethoxy-7-hydroxyflavanone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683797
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683797
SCANS=410
225.057404	38.0
253.052307	999.0
254.055695	96.0
267.06781	179.0
268.071014	23.0
281.047394	113.0
295.062805	223.0
296.067108	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683798
PEPMASS=311.095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4'-Dimethoxy-7-hydroxyflavanone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683798
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683798
SCANS=411
253.0522	621.0
254.054993	79.0
266.059814	47.0
267.067993	349.0
268.071594	47.0
279.067993	25.0
281.047394	999.0
282.049988	113.0
295.063202	775.0
296.069885	424.0
297.072815	47.0
311.095306	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683799
PEPMASS=311.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4'-Dimethoxy-7-hydroxyflavanone - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683799
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683799
SCANS=412
117.035301	20.0
149.025696	40.0
224.051498	27.0
225.057007	142.0
237.057693	33.0
253.052505	999.0
254.055603	103.0
265.052185	39.0
267.067505	97.0
295.063812	64.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683800
PEPMASS=267.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-Hydroxy-3'-methoxyflavone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cccc(c1)c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3
INCHIAUX=PTXIWVJSAQPKEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683800
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683800
SCANS=413
223.041199	2.0
224.047394	73.0
225.051193	11.0
252.042999	611.0
253.046204	64.0
254.048706	8.0
267.066589	999.0
268.070007	102.0
269.071686	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683801
PEPMASS=267.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-Hydroxy-3'-methoxyflavone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cccc(c1)c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3
INCHIAUX=PTXIWVJSAQPKEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683801
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683801
SCANS=414
135.008606	171.0
136.011505	13.0
153.018402	13.0
167.049805	22.0
168.057297	14.0
195.0448	356.0
196.0495	71.0
223.039993	56.0
224.047607	999.0
225.050995	108.0
226.053604	12.0
252.043198	123.0
253.046799	17.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683802
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-Hydroxy-3'-methoxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cccc(c1)c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-12-4-2-3-10(7-12)15-9-14(18)13-6-5-11(17)8-16(13)20-15/h2-9,17H,1H3
INCHIAUX=PTXIWVJSAQPKEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683802
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683802
SCANS=415
135.008896	11.0
195.044907	39.0
196.050201	8.0
223.039902	18.0
224.047897	927.0
225.051193	100.0
226.053802	8.0
252.042999	999.0
253.046097	105.0
254.048599	14.0
267.066193	104.0
268.069885	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683803
PEPMASS=269.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=8-Hydroxy-5-methoxyflavanone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683803
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683803
SCANS=416
149.995697	18.0
210.068695	55.0
211.073593	10.0
225.092102	263.0
226.0952	39.0
237.055603	151.0
238.060303	39.0
239.070908	51.0
240.073105	8.0
254.057999	708.0
255.061905	82.0
256.067291	13.0
269.045288	8.0
269.081696	999.0
270.085114	93.0
271.087494	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683804
PEPMASS=269.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=8-Hydroxy-5-methoxyflavanone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683804
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683804
SCANS=417
149.996002	868.0
150.999298	44.0
152.000198	23.0
209.061096	47.0
210.0681	322.0
211.071198	49.0
225.091797	35.0
226.063904	26.0
237.055298	170.0
238.057999	44.0
239.070801	55.0
253.051895	23.0
254.057999	999.0
255.061905	135.0
269.083801	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683805
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,3',4'-Trihydroxyflavone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683805
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683805
SCANS=418
115.018799	35.0
132.021301	123.0
133.029007	999.0
134.031601	91.0
135.008408	69.0
171.045395	29.0
201.021606	38.0
224.048401	38.0
227.036499	41.0
269.04599	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683806
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,3',4'-Trihydroxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683806
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683806
SCANS=419
133.0289	723.0
134.032196	61.0
135.007797	246.0
161.022797	29.0
201.020004	29.0
213.056702	27.0
223.040298	55.0
224.0457	30.0
225.054398	84.0
227.033997	161.0
240.045105	26.0
241.051102	79.0
251.037506	56.0
269.045502	999.0
270.048492	136.0
271.0513	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683807
PEPMASS=435.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Artocaprin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)/C=C/c1c(cc2c(c1O)c(=O)c(c(o2)c3ccc(cc3O)O)CC=C(C)C)OC
INCHI=InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+
INCHIAUX=KRGDFVQWQJIMEK-RMKNXTFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683807
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683807
SCANS=420
313.143707	15.0
435.182587	999.0
436.185791	191.0
437.187592	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683808
PEPMASS=435.181
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Artocaprin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)/C=C/c1c(cc2c(c1O)c(=O)c(c(o2)c3ccc(cc3O)O)CC=C(C)C)OC
INCHI=InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+
INCHIAUX=KRGDFVQWQJIMEK-RMKNXTFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683808
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683808
SCANS=421
109.029503	76.0
121.0299	40.0
227.070404	36.0
233.081497	59.0
243.068497	11.0
255.065308	66.0
256.070312	11.0
283.098206	7.0
297.042694	10.0
298.120697	144.0
299.123108	31.0
313.144806	999.0
314.14801	170.0
315.150085	14.0
323.056091	25.0
323.090088	8.0
324.099091	8.0
325.145111	48.0
326.1474	12.0
333.115387	15.0
338.114105	37.0
349.106598	10.0
351.087799	47.0
352.090088	9.0
361.148193	8.0
366.112	88.0
367.117004	21.0
377.102814	28.0
391.193695	11.0
417.173798	9.0
435.181396	157.0
436.182495	37.0
437.190887	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683809
PEPMASS=435.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Artocaprin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)/C=C/c1c(cc2c(c1O)c(=O)c(c(o2)c3ccc(cc3O)O)CC=C(C)C)OC
INCHI=InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+
INCHIAUX=KRGDFVQWQJIMEK-RMKNXTFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683809
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683809
SCANS=422
109.028702	131.0
121.0308	43.0
133.029007	76.0
175.002106	44.0
227.071396	60.0
230.059006	41.0
233.082108	97.0
243.065903	172.0
244.070206	48.0
255.065704	999.0
256.068604	144.0
257.071899	31.0
268.033813	33.0
280.034088	81.0
283.096008	100.0
291.031311	34.0
297.111786	66.0
298.120087	95.0
299.122986	34.0
308.032806	55.0
313.14209	39.0
323.093994	97.0
351.091492	62.0
359.096497	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683810
PEPMASS=435.182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Artocaprin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)/C=C/c1c(cc2c(c1O)c(=O)c(c(o2)c3ccc(cc3O)O)CC=C(C)C)OC
INCHI=InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+
INCHIAUX=KRGDFVQWQJIMEK-RMKNXTFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683810
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683810
SCANS=423
109.029198	31.0
121.029503	39.0
227.071503	21.0
233.080902	7.0
255.064804	12.0
298.120087	16.0
313.144287	809.0
314.1474	116.0
315.150604	11.0
325.144012	42.0
366.111115	32.0
367.113892	6.0
435.182495	999.0
436.184998	209.0
437.187988	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683811
PEPMASS=435.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Artocaprin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CC(C)/C=C/c1c(cc2c(c1O)c(=O)c(c(o2)c3ccc(cc3O)O)CC=C(C)C)OC
INCHI=InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-9,11-14,27-29H,10H2,1-5H3/b9-6+
INCHIAUX=KRGDFVQWQJIMEK-RMKNXTFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683811
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683811
SCANS=424
109.029701	179.0
121.029602	57.0
133.029907	39.0
177.095306	25.0
227.072403	74.0
233.081207	274.0
234.085495	40.0
243.065994	197.0
244.066605	56.0
255.066299	999.0
256.068695	194.0
267.065887	67.0
280.031891	28.0
283.096191	79.0
297.039398	44.0
297.11319	62.0
298.120697	554.0
299.121796	128.0
308.033997	55.0
309.113586	30.0
313.143799	642.0
314.147003	122.0
323.057098	83.0
323.091797	108.0
324.094513	29.0
325.146912	35.0
333.111511	36.0
338.118286	84.0
349.109802	53.0
351.086914	172.0
352.093903	28.0
359.0961	26.0
365.101593	31.0
366.109802	56.0
377.100708	101.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683812
PEPMASS=343.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Eupatilin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1OC)c2cc(=O)c3c(o2)cc(c(c3O)OC)O
INCHI=InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
INCHIAUX=DRRWBCNQOKKKOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683812
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683812
SCANS=425
313.036987	290.0
314.036591	72.0
328.060089	999.0
329.062592	89.0
330.0625	38.0
343.081604	351.0
344.085388	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683813
PEPMASS=343.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Eupatilin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1OC)c2cc(=O)c3c(o2)cc(c(c3O)OC)O
INCHI=InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
INCHIAUX=DRRWBCNQOKKKOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683813
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683813
SCANS=426
132.022202	220.0
163.005005	173.0
164.986893	205.0
214.029694	218.0
226.026001	218.0
241.013901	237.0
242.022903	624.0
257.009308	210.0
269.0112	243.0
270.016602	999.0
285.035889	176.0
298.011902	492.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683814
PEPMASS=343.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Eupatilin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1OC)c2cc(=O)c3c(o2)cc(c(c3O)OC)O
INCHI=InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
INCHIAUX=DRRWBCNQOKKKOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683814
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683814
SCANS=427
242.019104	47.0
270.018188	105.0
283.023712	34.0
285.03949	35.0
298.013397	146.0
299.01181	57.0
313.035797	999.0
314.039307	137.0
327.05011	31.0
328.059296	247.0
329.060303	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683815
PEPMASS=343.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Eupatilin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1OC)c2cc(=O)c3c(o2)cc(c(c3O)OC)O
INCHI=InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
INCHIAUX=DRRWBCNQOKKKOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683815
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683815
SCANS=428
226.025604	107.0
242.021698	184.0
269.010193	108.0
270.015015	475.0
285.045013	234.0
298.012787	999.0
299.019714	134.0
313.034607	793.0
314.038208	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683816
PEPMASS=343.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Eupatilin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1OC)c2cc(=O)c3c(o2)cc(c(c3O)OC)O
INCHI=InChI=1S/C18H16O7/c1-22-12-5-4-9(6-14(12)23-2)13-7-10(19)16-15(25-13)8-11(20)18(24-3)17(16)21/h4-8,20-21H,1-3H3
INCHIAUX=DRRWBCNQOKKKOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683816
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683816
SCANS=429
328.061493	34.0
343.083893	999.0
344.086212	138.0
345.090515	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683821
PEPMASS=299.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hispidulin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1c(cc2c(c1O)c(=O)cc(o2)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683821
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683821
SCANS=434
284.032715	114.0
285.036011	20.0
286.038513	2.0
299.056488	999.0
300.059601	120.0
301.061615	15.0
302.062195	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683822
PEPMASS=299.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hispidulin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1c(cc2c(c1O)c(=O)cc(o2)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683822
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683822
SCANS=435
136.9888	2.0
227.035599	3.0
228.043106	2.0
233.214996	1.0
255.029907	1.0
256.037811	2.0
283.025299	4.0
284.033112	999.0
285.036285	99.0
286.038513	16.0
299.056213	108.0
300.059296	15.0
301.062408	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683823
PEPMASS=299.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hispidulin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1c(cc2c(c1O)c(=O)cc(o2)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683823
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683823
SCANS=436
117.035004	286.0
136.987793	999.0
156.056198	195.0
183.044693	234.0
186.033401	222.0
211.039795	196.0
227.035004	561.0
228.042603	266.0
255.029694	260.0
283.025909	472.0
284.032715	818.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683824
PEPMASS=299.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hispidulin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1c(cc2c(c1O)c(=O)cc(o2)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683824
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683824
SCANS=437
117.0354	6.0
136.987595	85.0
137.991196	10.0
149.995193	4.0
159.046295	4.0
164.010803	7.0
165.991699	6.0
183.046295	4.0
184.052704	5.0
186.033493	10.0
200.049698	11.0
211.039902	6.0
212.048492	21.0
214.030304	4.0
227.0354	52.0
228.042404	44.0
229.046097	5.0
238.028	4.0
239.035904	13.0
240.041504	9.0
255.030304	14.0
256.037506	35.0
257.037903	4.0
260.035187	5.0
266.023193	9.0
283.025787	55.0
284.03299	999.0
285.035889	108.0
286.036591	14.0
299.05661	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683825
PEPMASS=299.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hispidulin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1c(cc2c(c1O)c(=O)cc(o2)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H12O6/c1-21-16-11(19)7-13-14(15(16)20)10(18)6-12(22-13)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
INCHIAUX=IHFBPDAQLQOCBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683825
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683825
SCANS=438
116.026901	284.0
117.035004	999.0
118.0383	166.0
119.015701	155.0
130.041199	193.0
136.9879	437.0
139.003204	148.0
143.050995	158.0
158.034698	226.0
167.000504	162.0
183.044907	437.0
185.025894	293.0
199.039398	199.0
200.046295	176.0
227.035797	518.0
239.038406	167.0
283.025299	227.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683826
PEPMASS=285.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683826
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683826
SCANS=439
243.064499	4.0
270.054108	5.0
285.077087	999.0
286.079803	156.0
287.081512	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683827
PEPMASS=283.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683827
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683827
SCANS=440
243.050095	7.0
270.042908	6.0
285.063812	999.0
285.105591	5.0
286.067291	73.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683828
PEPMASS=285.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683828
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683828
SCANS=441
107.014099	179.0
108.021301	999.0
117.036201	254.0
119.0494	334.0
130.040802	118.0
136.016495	829.0
151.003006	177.0
159.045197	300.0
164.009598	158.0
186.031906	174.0
227.034195	289.0
1446.649048	121.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683829
PEPMASS=283.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683829
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683829
SCANS=442
107.011703	232.0
108.018799	963.0
136.019196	999.0
151.003998	301.0
159.0457	276.0
164.010193	725.0
195.991592	198.0
200.037292	289.0
227.021698	532.0
243.051804	152.0
285.063293	140.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683830
PEPMASS=283.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683830
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683830
SCANS=443
151.005402	28.0
164.010406	49.0
195.991898	17.0
217.069901	9.0
241.071899	19.0
243.049805	110.0
244.054092	9.0
270.038788	62.0
285.06311	999.0
286.066589	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683831
PEPMASS=283.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683831
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683831
SCANS=444
107.010002	77.0
108.0187	236.0
123.010597	59.0
136.020004	477.0
151.006195	396.0
164.010803	999.0
175.073593	102.0
195.991196	198.0
198.061096	62.0
201.048599	103.0
225.042206	74.0
227.020996	175.0
228.027206	154.0
241.070908	94.0
243.052704	564.0
269.030487	80.0
270.037811	218.0
285.06311	870.0
286.06781	78.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683832
PEPMASS=285.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683832
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683832
SCANS=445
107.013603	3.0
136.018799	6.0
151.003601	24.0
164.011597	62.0
165.014893	7.0
175.0755	7.0
196.000198	23.0
199.075302	4.0
217.087906	5.0
226.064804	5.0
227.036301	3.0
228.041306	8.0
241.085205	13.0
243.065598	103.0
244.069595	18.0
257.079803	5.0
270.052307	70.0
271.056488	8.0
285.076691	999.0
286.079315	155.0
287.082886	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683833
PEPMASS=493.138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683833
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683833
SCANS=446
285.078308	729.0
286.080414	86.0
287.081787	6.0
309.081085	4.0
327.088501	23.0
328.090607	3.0
351.086609	2.0
369.096008	4.0
447.132507	999.0
447.204315	2.0
447.230713	3.0
448.13501	198.0
449.137787	19.0
450.140015	2.0
493.137787	330.0
494.1409	72.0
495.141815	6.0
1046.546021	2.0
1086.433105	2.0
1093.937378	2.0
1163.801147	2.0
1210.127197	2.0
1221.373779	2.0
1222.367065	2.0
1277.911621	2.0
1337.68335	2.0
1366.980103	2.0
1392.686157	2.0
1406.306885	2.0
1406.468994	2.0
1452.969482	2.0
1455.294678	2.0
1455.642334	2.0
1466.836792	2.0
1491.210205	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683834
PEPMASS=447.132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683834
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683834
SCANS=447
151.004395	7.0
164.012405	8.0
165.021698	1.0
175.005707	1.0
193.017303	1.0
196.002396	2.0
203.072998	2.0
217.087708	2.0
226.063507	4.0
228.045807	1.0
241.088501	28.0
242.091003	4.0
243.067505	19.0
244.070496	3.0
255.066696	2.0
255.102295	1.0
256.074402	1.0
257.084412	2.0
266.060913	1.0
269.049103	1.0
269.083801	7.0
270.054688	33.0
270.084412	1.0
271.058105	4.0
271.096313	1.0
281.081787	3.0
282.087189	1.0
283.062714	6.0
283.099915	1.0
284.071899	4.0
285.07959	999.0
286.081909	153.0
287.08429	7.0
294.054688	3.0
297.077911	2.0
298.087097	2.0
299.093994	16.0
300.098297	3.0
307.098206	3.0
309.078491	27.0
310.082489	5.0
311.092712	1.0
312.06601	2.0
327.089508	38.0
328.092804	7.0
339.088989	6.0
351.086914	2.0
447.131897	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683835
PEPMASS=493.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683835
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683835
SCANS=448
107.014099	9.0
108.020798	7.0
125.025101	4.0
136.016693	12.0
151.004303	62.0
152.010101	4.0
159.045395	3.0
164.011902	92.0
165.014801	10.0
175.006195	4.0
175.077698	10.0
177.018799	5.0
196.001907	28.0
198.072601	5.0
199.073898	4.0
201.054794	7.0
203.072098	6.0
215.071503	3.0
217.088699	7.0
225.057098	7.0
226.063797	13.0
227.035507	9.0
227.070999	3.0
228.041702	16.0
241.053604	4.0
241.088104	50.0
242.057602	5.0
242.091705	9.0
243.066696	124.0
244.070999	14.0
255.064697	5.0
257.081299	7.0
266.061005	3.0
269.046509	6.0
269.082214	10.0
270.054291	106.0
271.056091	11.0
283.061096	9.0
284.062592	4.0
285.078491	999.0
286.081085	136.0
287.082794	7.0
294.054504	3.0
299.095612	6.0
307.097687	3.0
309.078491	4.0
327.088013	8.0
916.01239	3.0
1176.65332	3.0
1324.657959	3.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683836
PEPMASS=447.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683836
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683836
SCANS=449
241.088806	5.0
243.0672	4.0
269.082611	5.0
270.05481	6.0
285.07959	999.0
286.082001	147.0
287.084015	8.0
297.0784	4.0
298.086212	2.0
299.094513	10.0
300.097504	2.0
307.099304	3.0
309.078613	69.0
310.082214	12.0
311.089386	1.0
327.089386	60.0
328.093414	12.0
339.089905	13.0
340.092499	2.0
351.091309	3.0
357.097107	2.0
369.103394	1.0
387.111694	5.0
429.120514	3.0
430.121704	1.0
447.13269	62.0
448.135712	17.0
449.135406	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683837
PEPMASS=493.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683837
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683837
SCANS=450
125.025398	1.0
136.017105	2.0
151.004395	7.0
164.012207	14.0
165.017807	1.0
196.002594	5.0
217.092102	1.0
225.056198	2.0
226.063797	2.0
228.043701	3.0
241.088394	19.0
242.090805	3.0
243.067001	32.0
244.070999	4.0
256.071198	1.0
269.082092	8.0
270.054413	30.0
271.0578	4.0
271.098602	1.0
281.080994	2.0
283.062714	4.0
284.068207	3.0
285.07901	999.0
285.149597	2.0
286.081207	117.0
287.082489	7.0
294.054993	1.0
297.074799	2.0
299.092712	8.0
307.0979	2.0
309.076813	15.0
310.083008	3.0
327.088593	23.0
328.091614	3.0
339.093811	2.0
351.088806	2.0
769.755798	1.0
1100.744385	1.0
1126.821167	1.0
1159.003662	1.0
1193.268188	1.0
1238.714844	1.0
1286.736816	2.0
1384.87854	1.0
1450.523315	1.0
1463.440186	1.0
1490.520996	1.0
1501.234375	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683838
PEPMASS=285.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683838
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683838
SCANS=451
107.013298	94.0
108.021202	191.0
122.000298	42.0
123.008797	53.0
124.014198	41.0
125.025398	30.0
136.016296	487.0
137.018402	30.0
151.003494	422.0
164.011597	999.0
165.013397	109.0
175.074905	122.0
186.032593	39.0
187.041	31.0
196.000793	352.0
198.067993	34.0
200.046494	33.0
201.054703	57.0
215.069901	36.0
217.086105	32.0
225.055496	51.0
226.062302	96.0
227.035095	123.0
228.041397	165.0
241.086105	42.0
242.056305	30.0
242.088394	33.0
243.065506	584.0
244.071594	103.0
257.079987	30.0
270.052399	228.0
285.075592	866.0
286.078613	171.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683839
PEPMASS=493.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683839
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683839
SCANS=452
270.057892	3.0
285.07901	999.0
286.081207	115.0
287.082886	8.0
297.079803	1.0
299.096313	3.0
307.094391	3.0
309.077911	37.0
310.081909	8.0
311.081696	1.0
327.089691	47.0
328.094604	8.0
339.089508	5.0
351.088196	3.0
357.098389	3.0
369.099396	3.0
387.108307	3.0
429.120514	3.0
447.131897	229.0
448.134094	47.0
449.137207	4.0
808.272705	1.0
872.038513	1.0
967.219421	1.0
998.754211	1.0
1073.821655	1.0
1090.279541	1.0
1109.800293	1.0
1160.661377	1.0
1163.147949	1.0
1173.424438	1.0
1232.075684	1.0
1246.256836	1.0
1275.438721	1.0
1287.661133	1.0
1288.094482	1.0
1306.743652	1.0
1315.271851	1.0
1325.604858	1.0
1340.658813	1.0
1340.983398	1.0
1346.92688	1.0
1367.229858	1.0
1369.511963	1.0
1371.088135	1.0
1399.796753	1.0
1408.802856	2.0
1423.253418	1.0
1445.582886	1.0
1458.538574	1.0
1482.003052	1.0
1488.785522	1.0
1497.996948	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683840
PEPMASS=493.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683840
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683840
SCANS=453
164.012207	2.0
241.087494	5.0
243.067993	5.0
269.083405	6.0
270.054901	7.0
283.055603	1.0
284.070099	1.0
285.078796	999.0
285.130402	2.0
286.081299	121.0
286.117798	1.0
287.082397	7.0
297.0784	4.0
298.084991	3.0
299.092499	14.0
300.094696	2.0
307.097412	4.0
309.077789	32.0
310.080414	5.0
327.088287	43.0
328.091492	6.0
339.088104	5.0
351.090515	2.0
357.100189	1.0
369.101807	1.0
387.109192	2.0
447.132385	22.0
448.133698	4.0
1034.394897	1.0
1083.77063	1.0
1127.26123	1.0
1130.282349	1.0
1198.478271	1.0
1219.691406	1.0
1252.599121	1.0
1285.424072	1.0
1288.841309	1.0
1300.269897	1.0
1305.092896	1.0
1333.011963	1.0
1333.244385	1.0
1355.863403	1.0
1359.900146	1.0
1362.504395	1.0
1368.67041	1.0
1383.530029	1.0
1389.00293	1.0
1398.760742	1.0
1410.713867	1.0
1455.674438	1.0
1474.966675	1.0
1479.613403	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683841
PEPMASS=285.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683841
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683841
SCANS=454
107.013702	194.0
108.020897	956.0
117.033699	81.0
119.0494	131.0
123.008003	118.0
124.017303	102.0
136.016495	999.0
137.020203	188.0
151.003204	316.0
156.057907	68.0
159.045105	197.0
160.050598	74.0
164.011703	591.0
165.016296	92.0
175.0746	74.0
177.019897	84.0
183.044907	85.0
184.055801	72.0
186.031006	135.0
187.035706	78.0
196.001907	131.0
199.036499	76.0
201.054993	88.0
227.035202	405.0
228.042603	167.0
243.065903	177.0
244.070206	78.0
285.075409	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683842
PEPMASS=447.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683842
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683842
SCANS=455
243.066101	1.0
270.051605	1.0
285.079407	999.0
286.081909	144.0
287.083588	6.0
288.08551	1.0
299.093109	3.0
307.100311	3.0
308.102386	1.0
309.077789	41.0
310.082092	6.0
327.089203	55.0
328.092499	10.0
339.089508	3.0
351.088501	5.0
357.100494	3.0
358.104401	1.0
369.09729	4.0
370.103088	1.0
387.111115	5.0
429.122986	3.0
447.133606	515.0
448.136108	115.0
449.138885	11.0
968.515625	1.0
1022.598694	1.0
1065.387451	1.0
1164.750854	1.0
1173.899536	1.0
1218.096436	1.0
1247.713135	1.0
1257.524048	1.0
1277.20166	1.0
1278.932129	1.0
1282.041992	1.0
1301.299683	1.0
1323.469604	1.0
1342.415405	1.0
1370.366333	1.0
1374.501343	1.0
1388.261108	1.0
1475.294678	1.0
1501.843872	1.0
1502.03125	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683843
PEPMASS=447.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683843
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683843
SCANS=456
107.013802	41.0
108.022003	54.0
109.027496	7.0
117.0354	11.0
119.0513	37.0
120.021896	11.0
121.028801	7.0
122.004601	6.0
123.008003	21.0
124.017899	20.0
125.0243	16.0
131.012299	10.0
132.059296	7.0
133.031006	10.0
136.017899	163.0
137.022705	16.0
145.032196	8.0
149.026703	8.0
151.0047	455.0
152.008102	25.0
156.057907	11.0
158.038101	6.0
159.044205	12.0
160.052994	14.0
163.0065	16.0
164.012497	568.0
165.016495	45.0
173.058502	7.0
175.004807	19.0
175.076996	83.0
176.078598	11.0
177.020599	23.0
181.064102	6.0
183.046204	19.0
184.052505	15.0
186.033005	49.0
187.041	21.0
188.049393	15.0
193.015396	10.0
196.003006	189.0
197.006607	20.0
197.060806	21.0
198.069397	60.0
199.077194	44.0
200.049606	14.0
201.057205	68.0
202.065002	18.0
203.074203	13.0
211.043503	7.0
215.072296	18.0
217.088593	31.0
218.093094	6.0
225.057693	52.0
226.064606	113.0
227.036407	55.0
227.067398	14.0
228.0439	77.0
229.044495	10.0
230.059692	6.0
238.0681	7.0
241.0513	33.0
241.088303	220.0
242.059601	33.0
242.091599	29.0
243.067902	367.0
244.069901	56.0
253.053497	9.0
254.057693	6.0
255.069794	9.0
257.082397	15.0
265.050415	9.0
266.058411	9.0
269.047302	44.0
270.055511	304.0
271.058105	52.0
283.06189	24.0
284.068115	13.0
285.078888	999.0
286.081207	146.0
287.080994	10.0
311.060913	10.0
910.856323	7.0
1097.099731	7.0
1434.022949	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683844
PEPMASS=447.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Isosakuranin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683844
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683844
SCANS=457
107.0149	5.0
108.021599	3.0
119.051201	2.0
123.009399	2.0
124.017899	2.0
125.025703	2.0
133.029404	2.0
135.009796	2.0
136.017395	13.0
137.024704	3.0
150.036194	1.0
151.0047	63.0
152.0065	4.0
159.046402	2.0
160.054001	2.0
163.007507	3.0
164.012802	87.0
165.017899	8.0
175.004898	5.0
175.077393	10.0
176.078705	1.0
177.020401	5.0
183.044907	2.0
186.033997	3.0
187.037796	2.0
188.046906	2.0
193.0168	3.0
196.002808	25.0
197.006104	3.0
197.059006	2.0
198.069595	7.0
199.076599	5.0
200.050903	2.0
201.0569	8.0
202.0625	2.0
203.071701	5.0
215.074005	2.0
217.087601	9.0
218.092697	2.0
225.056503	8.0
226.064606	21.0
227.035095	5.0
227.065201	3.0
228.0439	8.0
229.049103	2.0
237.056	1.0
239.072006	2.0
241.049896	5.0
241.088303	94.0
242.057297	3.0
242.091599	14.0
243.067795	94.0
244.071594	11.0
253.052399	2.0
255.067795	4.0
256.07489	3.0
257.082794	6.0
265.049011	2.0
266.059509	3.0
267.0672	1.0
269.045593	7.0
269.082886	6.0
270.055115	128.0
271.0578	20.0
271.1008	2.0
281.082092	3.0
283.062408	11.0
284.071686	8.0
285.079498	999.0
286.082306	159.0
287.083893	11.0
293.049591	2.0
294.055695	2.0
299.093109	14.0
300.097107	2.0
309.078796	10.0
310.082703	2.0
311.05719	3.0
311.090088	1.0
312.062286	2.0
327.090393	11.0
328.094788	4.0
339.091187	2.0
987.609192	1.0
1142.508057	1.0
1178.565186	1.0
1252.342285	2.0
1274.690674	1.0
1281.66394	1.0
1290.009888	1.0
1296.12854	1.0
1339.304565	1.0
1349.279785	2.0
1380.425537	2.0
1386.699219	1.0
1389.610229	1.0
1445.275757	2.0
1446.520264	2.0
1447.101807	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683845
PEPMASS=343.084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Nevadensin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3c(c(c(c(c3o2)OC)O)OC)O
INCHI=InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
INCHIAUX=KRFBMPVGAYGGJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683845
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683845
SCANS=458
313.035797	5.0
314.0401	2.0
328.059906	100.0
329.062988	17.0
330.064606	2.0
343.053009	1.0
343.083801	999.0
344.087006	125.0
345.089111	17.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683846
PEPMASS=343.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Nevadensin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3c(c(c(c(c3o2)OC)O)OC)O
INCHI=InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
INCHIAUX=KRFBMPVGAYGGJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683846
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683846
SCANS=459
152.010803	1.0
167.034698	2.0
226.027206	2.0
229.050598	1.0
241.0504	16.0
242.052307	2.0
257.046295	1.0
269.04599	1.0
285.04129	2.0
298.011414	3.0
313.036011	297.0
314.039215	33.0
315.040985	4.0
327.052002	1.0
328.059998	999.0
329.063385	112.0
330.064697	14.0
343.083496	141.0
344.086395	17.0
345.089294	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683847
PEPMASS=343.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Nevadensin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3c(c(c(c(c3o2)OC)O)OC)O
INCHI=InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
INCHIAUX=KRFBMPVGAYGGJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683847
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683847
SCANS=460
155.050095	6.0
157.065796	6.0
173.060501	12.0
185.060501	21.0
198.032104	12.0
203.070999	10.0
213.054901	15.0
226.026794	59.0
227.030106	9.0
229.050293	25.0
241.050507	298.0
242.053497	27.0
254.021606	14.0
257.045197	9.0
269.04599	9.0
270.016205	9.0
285.040497	15.0
298.01239	52.0
299.014587	7.0
313.036194	999.0
314.039398	104.0
315.040894	13.0
328.059906	224.0
329.062805	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683848
PEPMASS=343.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Nevadensin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3c(c(c(c(c3o2)OC)O)OC)O
INCHI=InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
INCHIAUX=KRFBMPVGAYGGJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683848
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683848
SCANS=461
117.035004	100.0
155.050201	371.0
156.057007	83.0
157.065598	414.0
170.037201	394.0
173.060699	490.0
185.060501	356.0
186.031998	162.0
193.013504	71.0
198.031998	999.0
199.035995	108.0
203.070694	138.0
213.055206	270.0
214.026505	313.0
226.026794	939.0
227.030197	104.0
229.050095	514.0
241.050293	971.0
242.021393	142.0
242.053406	144.0
254.021103	114.0
270.016815	269.0
298.012207	837.0
299.014709	93.0
313.036102	836.0
314.03891	102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683849
PEPMASS=343.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Nevadensin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3c(c(c(c(c3o2)OC)O)OC)O
INCHI=InChI=1S/C18H16O7/c1-22-10-6-4-9(5-7-10)12-8-11(19)13-14(20)17(23-2)15(21)18(24-3)16(13)25-12/h4-8,20-21H,1-3H3
INCHIAUX=KRFBMPVGAYGGJE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683849
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683849
SCANS=462
117.0345	315.0
141.034393	114.0
142.042297	333.0
145.029404	106.0
155.050095	327.0
157.065506	302.0
158.037201	210.0
169.029099	149.0
170.037003	999.0
171.040604	89.0
173.060501	374.0
177.990295	99.0
180.977707	90.0
185.024399	135.0
185.060501	108.0
186.031799	751.0
197.0242	89.0
198.031693	987.0
199.035599	113.0
213.019196	198.0
214.026703	565.0
226.026703	231.0
229.050293	149.0
242.0215	132.0
270.016602	157.0
298.011505	154.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683850
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pratol - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683850
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683850
SCANS=463
135.010193	2.0
223.040695	14.0
224.0466	8.0
251.034805	2.0
252.042694	999.0
253.0457	113.0
254.048004	10.0
267.066315	451.0
268.069	55.0
269.07251	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683851
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pratol - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683851
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683851
SCANS=464
223.039703	1.0
252.042404	49.0
253.045898	8.0
254.046997	1.0
266.77121	1.0
267.066193	999.0
267.109894	1.0
268.069611	117.0
269.071899	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683852
PEPMASS=267.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pratol - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683852
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683852
SCANS=465
108.021202	43.0
116.027	77.0
117.0355	98.0
135.010193	821.0
136.014008	61.0
153.020599	67.0
167.052002	33.0
182.0392	21.0
195.046402	172.0
196.052795	89.0
223.0401	999.0
224.046097	358.0
225.047302	37.0
251.033905	37.0
252.042206	409.0
253.044907	64.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683853
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pratol - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683853
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683853
SCANS=466
108.022202	6.0
117.035202	4.0
135.010101	100.0
136.014008	6.0
153.021103	6.0
180.061203	2.0
195.045898	7.0
196.052902	7.0
223.0401	133.0
224.046707	71.0
225.050705	10.0
251.036499	18.0
252.042603	999.0
253.045502	104.0
254.047104	16.0
267.065887	25.0
268.06839	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683854
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pratol - 6eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc(=O)c3ccc(cc3o2)O
INCHI=InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)15-9-14(18)13-7-4-11(17)8-16(13)20-15/h2-9,17H,1H3
INCHIAUX=SQVXWIUVAILQRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683854
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683854
SCANS=467
252.043793	8.0
253.046494	3.0
267.066315	999.0
268.069092	119.0
269.071198	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683855
PEPMASS=609.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Neohesperidin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683855
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683855
SCANS=468
301.071014	35.0
609.18042	999.0
609.829895	8.0
610.182617	221.0
611.185608	27.0
613.180786	8.0
613.840088	8.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683856
PEPMASS=609.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Neohesperidin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683856
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683856
SCANS=469
301.071686	446.0
302.071899	75.0
343.091705	49.0
609.178772	999.0
610.179993	244.0
611.190186	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683857
PEPMASS=609.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Neohesperidin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683857
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683857
SCANS=470
609.180481	999.0
610.184814	284.0
611.184998	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683858
PEPMASS=609.18
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Neohesperidin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(33)23(35)25(37)27(39-10)43-26-24(36)22(34)19(9-29)42-28(26)40-12-6-14(31)20-15(32)8-17(41-18(20)7-12)11-3-4-16(38-2)13(30)5-11/h3-7,10,17,19,21-31,33-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ARGKVCXINMKCAZ-UZRWAPQLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683858
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683858
SCANS=471
257.080597	30.0
258.056793	29.0
283.060699	21.0
286.049408	44.0
301.071014	999.0
302.073486	168.0
303.07959	29.0
325.070007	21.0
343.0849	24.0
489.137695	47.0
609.18042	192.0
610.184692	46.0
611.186829	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683859
PEPMASS=611.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Neohesperidin dihydrochalcone - 6eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683859
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683859
SCANS=472
611.209229	999.0
612.215027	175.0
613.208374	42.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683860
PEPMASS=611.209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Neohesperidin dihydrochalcone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683860
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683860
SCANS=473
303.092102	152.0
304.096588	22.0
327.092407	22.0
387.114594	9.0
405.126587	13.0
433.142792	14.0
449.14801	15.0
465.150391	10.0
491.162689	38.0
492.168213	9.0
611.209412	999.0
612.213379	243.0
613.217407	29.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683861
PEPMASS=611.208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Neohesperidin dihydrochalcone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c(c(c3)O)C(=O)CCc4ccc(c(c4)O)OC)O)CO)O)O)O)O)O
INCHI=InChI=1S/C28H36O15/c1-11-21(34)23(36)25(38)27(40-11)43-26-24(37)22(35)19(10-29)42-28(26)41-13-8-16(32)20(17(33)9-13)14(30)5-3-12-4-6-18(39-2)15(31)7-12/h4,6-9,11,19,21-29,31-38H,3,5,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=ITVGXXMINPYUHD-CUVHLRMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683861
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683861
SCANS=474
125.026398	60.0
126.028297	19.0
224.423904	12.0
244.076797	22.0
261.082489	12.0
285.0867	14.0
288.069794	36.0
289.074097	15.0
303.093201	999.0
304.095398	148.0
305.097198	14.0
313.101501	17.0
327.09491	58.0
328.0896	21.0
345.101593	42.0
346.115509	20.0
357.105194	17.0
369.105286	17.0
405.127197	23.0
433.138702	25.0
434.14859	21.0
447.143097	15.0
491.165497	60.0
492.170105	24.0
611.208374	369.0
612.210571	96.0
613.21228	17.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683866
PEPMASS=593.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Saponarin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683866
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683866
SCANS=479
311.054901	2.0
431.096008	3.0
593.055115	1.0
593.148682	999.0
594.152527	230.0
595.15448	36.0
596.162476	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683867
PEPMASS=593.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Saponarin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683867
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683867
SCANS=480
592.946472	1.0
593.06543	2.0
593.148621	999.0
594.151794	228.0
595.153625	39.0
596.157104	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683868
PEPMASS=593.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Saponarin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683868
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683868
SCANS=481
282.052795	3.0
283.060699	2.0
297.039001	14.0
298.039215	3.0
311.053986	51.0
312.056793	5.0
314.040497	2.0
341.063904	6.0
342.069	2.0
413.083893	3.0
430.086914	8.0
431.095612	62.0
432.099701	8.0
433.105499	2.0
473.107086	15.0
474.110992	4.0
593.148804	999.0
594.1521	250.0
595.153015	43.0
596.161926	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683869
PEPMASS=593.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Saponarin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683869
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683869
SCANS=482
268.036194	7.0
269.043915	32.0
281.045197	15.0
282.05069	94.0
283.058594	48.0
284.061401	9.0
295.056396	5.0
297.0383	411.0
298.041992	49.0
299.044891	12.0
309.037506	7.0
310.049011	18.0
311.054291	969.0
312.056885	130.0
313.059204	8.0
314.039795	23.0
315.042114	4.0
323.054413	16.0
339.049286	6.0
341.064606	103.0
342.06601	15.0
343.062805	5.0
353.064697	16.0
354.069	6.0
355.043091	5.0
383.075714	9.0
395.076111	5.0
413.0867	17.0
430.088806	39.0
431.0961	336.0
432.098389	59.0
433.102814	10.0
473.107391	102.0
474.111298	23.0
503.115692	10.0
593.14917	999.0
594.151978	231.0
595.154175	40.0
596.155212	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683870
PEPMASS=593.149
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Saponarin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(o2)cc(c(c3O)[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O
INCHI=InChI=1S/C27H30O15/c28-7-15-19(32)22(35)24(37)26(40-15)18-14(41-27-25(38)23(36)20(33)16(8-29)42-27)6-13-17(21(18)34)11(31)5-12(39-13)9-1-3-10(30)4-2-9/h1-6,15-16,19-20,22-30,32-38H,7-8H2/t15-,16-,19-,20-,22+,23+,24-,25-,26+,27-/m1/s1
INCHIAUX=HGUVPEBGCAVWID-KETMJRJWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683870
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683870
SCANS=483
149.027206	5.0
268.036011	16.0
269.045288	51.0
270.043701	6.0
281.044312	42.0
282.052094	208.0
283.05899	150.0
284.062805	25.0
285.066498	4.0
293.043213	13.0
295.023712	7.0
295.061096	8.0
296.029114	6.0
297.039001	653.0
298.042603	83.0
299.044495	13.0
307.054504	4.0
309.038391	11.0
310.045807	28.0
311.054413	999.0
312.057892	137.0
313.059509	18.0
314.043304	16.0
315.045593	5.0
323.053314	30.0
324.059296	9.0
325.0383	4.0
325.068115	4.0
327.048004	5.0
335.053986	5.0
339.047211	11.0
341.064209	102.0
342.067993	21.0
353.064392	20.0
354.069702	8.0
355.045013	5.0
365.060303	4.0
369.059509	7.0
383.075195	7.0
413.086212	11.0
430.090088	14.0
431.095795	82.0
432.097992	15.0
433.108002	7.0
473.108002	43.0
474.110687	7.0
503.111786	5.0
593.149475	69.0
594.154114	18.0
595.159973	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683871
PEPMASS=389.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Scaposin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(cc(c1OC)O)c2cc(=O)c3c(c(c(c(c3o2)OC)O)OC)O
INCHI=InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3
INCHIAUX=NYKXAPFHNLNAIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683871
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683871
SCANS=484
359.042206	3.0
360.045288	1.0
374.063812	30.0
375.068115	5.0
376.071503	1.0
389.087494	999.0
390.091003	117.0
391.092712	18.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683872
PEPMASS=389.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Scaposin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(cc(c1OC)O)c2cc(=O)c3c(c(c(c(c3o2)OC)O)OC)O
INCHI=InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3
INCHIAUX=NYKXAPFHNLNAIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683872
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683872
SCANS=485
148.0159	341.0
217.013397	579.0
229.013199	999.0
232.036194	550.0
244.037003	414.0
245.008606	723.0
257.007599	328.0
260.032196	271.0
273.002991	492.0
300.998199	743.0
328.993011	635.0
344.015991	517.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683873
PEPMASS=389.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Scaposin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(cc(c1OC)O)c2cc(=O)c3c(c(c(c(c3o2)OC)O)OC)O
INCHI=InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3
INCHIAUX=NYKXAPFHNLNAIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683873
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683873
SCANS=486
229.013306	135.0
232.037094	90.0
244.036804	265.0
245.007599	64.0
257.008392	76.0
260.031799	125.0
272.031586	236.0
273.00351	53.0
300.998108	143.0
316.022186	114.0
328.993011	224.0
344.016998	999.0
345.020111	98.0
359.0401	396.0
360.043304	53.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683874
PEPMASS=389.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Scaposin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(cc(c1OC)O)c2cc(=O)c3c(c(c(c(c3o2)OC)O)OC)O
INCHI=InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3
INCHIAUX=NYKXAPFHNLNAIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683874
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683874
SCANS=487
229.013199	6.0
232.036896	3.0
244.036804	19.0
245.008408	3.0
245.040405	3.0
257.008514	5.0
260.031799	7.0
272.031586	65.0
273.036499	7.0
275.054291	4.0
287.055206	21.0
288.025787	3.0
288.058594	3.0
300.025696	6.0
300.998505	4.0
312.997192	2.0
313.033295	7.0
315.052612	3.0
316.020996	13.0
328.019989	4.0
328.992188	10.0
329.026794	3.0
331.04541	10.0
341.029297	9.0
342.032013	2.0
344.016907	202.0
345.020386	25.0
346.021698	4.0
359.040497	999.0
360.043793	105.0
361.045807	15.0
373.053802	5.0
374.063599	148.0
375.066711	17.0
376.065186	2.0
389.090515	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683875
PEPMASS=389.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Scaposin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(cc(c1OC)O)c2cc(=O)c3c(c(c(c(c3o2)OC)O)OC)O
INCHI=InChI=1S/C19H18O9/c1-24-12-6-8(5-10(21)16(12)25-2)11-7-9(20)13-14(22)18(26-3)15(23)19(27-4)17(13)28-11/h5-7,21-23H,1-4H3
INCHIAUX=NYKXAPFHNLNAIJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683875
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683875
SCANS=488
272.031799	5.0
344.01709	9.0
345.023102	3.0
359.040314	341.0
360.043213	42.0
361.045013	10.0
373.05719	6.0
374.063812	999.0
375.0672	118.0
376.069	15.0
389.087311	399.0
390.090607	47.0
391.092712	9.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683876
PEPMASS=299.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Sorbifolin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc2c(c(=O)cc(o2)c3ccc(cc3)O)c(c1O)O
INCHI=InChI=1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
INCHIAUX=UWARRXZVZDFPQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683876
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683876
SCANS=489
284.035797	23.0
285.038788	6.0
286.044312	1.0
297.043701	25.0
298.047485	5.0
299.059692	999.0
300.062805	117.0
301.064514	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683877
PEPMASS=299.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Sorbifolin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc2c(c(=O)cc(o2)c3ccc(cc3)O)c(c1O)O
INCHI=InChI=1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
INCHIAUX=UWARRXZVZDFPQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683877
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683877
SCANS=490
117.034798	30.0
136.988205	83.0
227.037598	54.0
228.044601	37.0
256.039307	31.0
283.028015	45.0
284.036499	999.0
285.039001	121.0
299.060089	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683878
PEPMASS=299.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Sorbifolin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc2c(c(=O)cc(o2)c3ccc(cc3)O)c(c1O)O
INCHI=InChI=1S/C16H12O6/c1-21-13-7-12-14(16(20)15(13)19)10(18)6-11(22-12)8-2-4-9(17)5-3-8/h2-7,17,19-20H,1H3
INCHIAUX=UWARRXZVZDFPQU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683878
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683878
SCANS=491
117.0345	6.0
177.019196	5.0
226.029404	5.0
227.037399	6.0
228.043198	4.0
240.046097	3.0
254.023407	7.0
255.032104	3.0
256.039703	4.0
269.048492	2.0
282.019806	3.0
283.027588	9.0
284.035797	999.0
285.039001	101.0
286.040985	14.0
287.039307	2.0
297.044403	6.0
299.059387	684.0
300.062592	71.0
301.06369	9.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683881
PEPMASS=481.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Silychristin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(ccc1O)[C@H]2[C@@H](c3cc(cc(c3O2)O)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1
INCHIAUX=BMLIIPOXVWESJG-LMBCONBSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683881
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683881
SCANS=494
355.084808	30.0
451.106903	185.0
452.110504	34.0
481.118286	999.0
482.120605	233.0
483.122894	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683882
PEPMASS=481.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Silychristin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(ccc1O)[C@H]2[C@@H](c3cc(cc(c3O2)O)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1
INCHIAUX=BMLIIPOXVWESJG-LMBCONBSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683882
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683882
SCANS=495
125.025497	358.0
179.001099	141.0
325.075012	459.0
326.076294	96.0
337.071899	227.0
355.084808	460.0
356.0867	99.0
407.118195	133.0
419.114899	187.0
423.111908	101.0
433.095093	376.0
434.100494	214.0
435.109894	172.0
436.115814	91.0
437.128387	111.0
451.106293	536.0
452.113312	120.0
453.119507	318.0
463.108398	390.0
464.108398	149.0
481.114807	999.0
482.119385	347.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683883
PEPMASS=481.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Silychristin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(ccc1O)[C@H]2[C@@H](c3cc(cc(c3O2)O)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1
INCHIAUX=BMLIIPOXVWESJG-LMBCONBSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683883
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683883
SCANS=496
125.024696	999.0
151.006607	279.0
152.013	172.0
153.018204	202.0
179.0	280.0
325.074005	241.0
365.112213	214.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683884
PEPMASS=481.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Silychristin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(ccc1O)[C@H]2[C@@H](c3cc(cc(c3O2)O)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3/t14-,22+,23+,24-/m1/s1
INCHIAUX=BMLIIPOXVWESJG-LMBCONBSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683884
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683884
SCANS=497
125.025398	999.0
151.005905	173.0
152.014297	182.0
178.998398	455.0
256.07019	164.0
297.082397	185.0
308.066986	164.0
325.072113	521.0
326.079193	209.0
337.073486	248.0
355.085388	199.0
389.1091	205.0
407.116913	232.0
419.110687	234.0
423.108398	308.0
433.092804	197.0
435.109406	274.0
453.113312	174.0
463.104492	152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683885
PEPMASS=283.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glycitein - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc2c(cc1O)occ(c2=O)c3ccc(cc3)O
INCHI=InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
INCHIAUX=DXYUAIFZCFRPTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683885
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683885
SCANS=498
268.037811	83.0
283.061615	999.0
284.065002	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683889
PEPMASS=283.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glycitein - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc2c(cc1O)occ(c2=O)c3ccc(cc3)O
INCHI=InChI=1S/C16H12O5/c1-20-15-6-11-14(7-13(15)18)21-8-12(16(11)19)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
INCHIAUX=DXYUAIFZCFRPTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683889
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683889
SCANS=502
240.042892	96.0
268.038208	999.0
269.04129	94.0
283.061401	184.0
284.064514	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683890
PEPMASS=269.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Galangin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683890
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683890
SCANS=503
269.0466	999.0
270.049805	114.0
271.050903	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683891
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Galangin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683891
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683891
SCANS=504
115.054802	845.0
117.034698	423.0
135.038696	389.0
143.048599	554.0
169.062302	579.0
171.050003	539.0
195.042694	412.0
211.037094	756.0
223.038498	490.0
227.031998	640.0
239.035599	842.0
269.04541	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683892
PEPMASS=269.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Galangin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683892
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683892
SCANS=505
169.062302	46.0
223.038101	83.0
227.033295	66.0
239.035507	29.0
269.046509	999.0
270.049408	135.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683893
PEPMASS=269.047
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Galangin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)c2c(c(=O)c3c(cc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-6-10(17)12-11(7-9)20-15(14(19)13(12)18)8-4-2-1-3-5-8/h1-7,16-17,19H
INCHIAUX=VCCRNZQBSJXYJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683893
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683893
SCANS=506
224.046097	4.0
227.035599	4.0
269.0466	999.0
270.049011	96.0
271.052795	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683904
PEPMASS=431.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apigenin-7-O-glucoside (Apigetrin) - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=KMOUJOKENFFTPU-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683904
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683904
SCANS=517
268.036987	29.0
269.042786	65.0
270.047913	16.0
431.096191	999.0
432.098785	164.0
433.101898	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683905
PEPMASS=431.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apigenin-7-O-glucoside (Apigetrin) - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=KMOUJOKENFFTPU-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683905
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683905
SCANS=518
268.036011	999.0
269.042786	584.0
270.045288	79.0
271.050415	13.0
311.05191	19.0
431.095795	893.0
432.099701	171.0
433.105804	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683906
PEPMASS=431.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apigenin-7-O-glucoside (Apigetrin) - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=KMOUJOKENFFTPU-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683906
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683906
SCANS=519
431.096313	999.0
432.099487	164.0
433.099915	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683907
PEPMASS=431.096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apigenin-7-O-glucoside (Apigetrin) - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=KMOUJOKENFFTPU-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683907
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683907
SCANS=520
239.033295	6.0
240.040497	12.0
267.026398	6.0
268.036285	999.0
269.041412	231.0
270.045288	34.0
431.095612	38.0
432.101807	9.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683908
PEPMASS=431.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apigenin-7-O-glucoside (Apigetrin) - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
INCHI=InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-11-5-12(24)17-13(25)7-14(30-15(17)6-11)9-1-3-10(23)4-2-9/h1-7,16,18-24,26-28H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=KMOUJOKENFFTPU-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683908
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683908
SCANS=521
117.034203	13.0
151.005295	19.0
225.053101	10.0
239.033203	37.0
240.041397	64.0
241.043503	16.0
267.030609	14.0
268.035797	999.0
269.041199	187.0
270.044586	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683909
PEPMASS=577.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apigenin-7-neohesperidoside (Rhoifolin) - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(=O)cc(oc4c3)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=RPMNUQRUHXIGHK-PYXJVEIZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683909
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683909
SCANS=522
386.856995	53.0
577.161499	999.0
578.166199	251.0
579.162781	54.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683910
PEPMASS=577.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apigenin-7-neohesperidoside (Rhoifolin) - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(=O)cc(oc4c3)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=RPMNUQRUHXIGHK-PYXJVEIZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683910
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683910
SCANS=523
269.048187	92.0
577.161011	999.0
578.164185	425.0
579.168213	95.0
1200.819214	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683911
PEPMASS=577.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apigenin-7-neohesperidoside (Rhoifolin) - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(=O)cc(oc4c3)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=RPMNUQRUHXIGHK-PYXJVEIZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683911
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683911
SCANS=524
269.048309	767.0
270.048187	97.0
577.16217	999.0
578.16687	388.0
579.163086	107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683912
PEPMASS=577.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apigenin-7-neohesperidoside (Rhoifolin) - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2Oc3cc(c4c(=O)cc(oc4c3)c5ccc(cc5)O)O)CO)O)O)O)O)O
INCHI=InChI=1S/C27H30O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-8,10,18,20-30,32-36H,9H2,1H3/t10-,18+,20-,21+,22+,23-,24+,25+,26-,27+/m0/s1
INCHIAUX=RPMNUQRUHXIGHK-PYXJVEIZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683912
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683912
SCANS=525
268.040894	73.0
269.048004	999.0
270.051788	157.0
271.059387	25.0
577.160278	105.0
578.168579	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683913
PEPMASS=415.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Acacetin-5-O-xyloside - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683913
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683913
SCANS=526
283.0625	12.0
415.104797	999.0
416.1073	151.0
417.107697	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683914
PEPMASS=415.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Acacetin-5-O-xyloside - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683914
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683914
SCANS=527
268.038086	13.0
283.06131	423.0
284.063507	59.0
285.066986	14.0
325.073212	6.0
415.103912	999.0
416.108002	118.0
417.112915	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683915
PEPMASS=415.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Acacetin-5-O-xyloside - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683915
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683915
SCANS=528
225.047501	5.0
239.070007	9.0
268.037598	83.0
269.040192	16.0
282.051086	8.0
283.06131	999.0
284.064301	113.0
285.064514	16.0
325.071594	12.0
400.082306	9.0
415.103394	100.0
416.108185	14.0
417.112	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683916
PEPMASS=415.104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Acacetin-5-O-xyloside - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683916
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683916
SCANS=529
224.045898	18.0
239.034393	44.0
239.069794	34.0
240.040497	15.0
252.040695	14.0
254.058304	18.0
255.064301	13.0
267.028503	33.0
268.037201	750.0
269.041595	100.0
270.042786	17.0
282.052185	25.0
283.060913	999.0
284.064789	136.0
285.064209	13.0
415.104095	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683917
PEPMASS=415.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Acacetin-5-O-xyloside - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683917
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683917
SCANS=530
151.003906	14.0
224.047104	31.0
239.0336	130.0
239.069	45.0
240.041397	46.0
254.054703	12.0
267.028992	99.0
268.037506	999.0
269.040985	165.0
270.047485	12.0
283.060791	213.0
284.063507	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683919
PEPMASS=269.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,7,4'-Trihydroxyflavone (5-Deoxykampferol) - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2c(c(=O)c3ccc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H
INCHIAUX=OBWHQJYOOCRPST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683919
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683919
SCANS=532
269.044403	999.0
270.047607	126.0
271.046906	17.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683920
PEPMASS=269.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,7,4'-Trihydroxyflavone (5-Deoxykampferol) - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2c(c(=O)c3ccc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H
INCHIAUX=OBWHQJYOOCRPST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683920
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683920
SCANS=533
224.044693	17.0
239.031998	23.0
269.040802	999.0
270.04361	104.0
271.044403	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683921
PEPMASS=269.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,7,4'-Trihydroxyflavone (5-Deoxykampferol) - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2c(c(=O)c3ccc(cc3o2)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-3-1-8(2-4-9)15-14(19)13(18)11-6-5-10(17)7-12(11)20-15/h1-7,16-17,19H
INCHIAUX=OBWHQJYOOCRPST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683921
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683921
SCANS=534
121.029999	68.0
197.059799	66.0
223.040405	189.0
224.047897	300.0
239.033295	117.0
240.042007	75.0
252.038696	90.0
269.043915	999.0
270.046814	143.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683923
PEPMASS=269.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4',7-Trihydroxyisoflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2coc3cc(ccc3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
INCHIAUX=DDKGKOOLFLYZDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683923
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683923
SCANS=536
133.028397	73.0
135.007401	152.0
211.038498	128.0
213.054092	177.0
223.038895	69.0
224.045807	69.0
225.057007	89.0
226.025894	141.0
239.033493	999.0
240.039703	198.0
241.049698	397.0
242.0522	69.0
252.042801	76.0
268.035492	89.0
269.045807	520.0
270.046112	87.0
294.168213	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683924
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4',7-Trihydroxyisoflavone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2coc3cc(ccc3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
INCHIAUX=DDKGKOOLFLYZDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683924
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683924
SCANS=537
213.052597	16.0
223.040695	27.0
225.052094	27.0
226.026505	20.0
239.033707	714.0
240.038101	111.0
241.050705	99.0
242.056	25.0
267.028015	84.0
269.044891	999.0
270.048798	112.0
271.053101	18.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683925
PEPMASS=269.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4',7-Trihydroxyisoflavone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1c2coc3cc(ccc3c2=O)O)O)O
INCHI=InChI=1S/C15H10O5/c16-9-2-3-10-14(6-9)20-7-11(15(10)19)8-1-4-12(17)13(18)5-8/h1-7,16-18H
INCHIAUX=DDKGKOOLFLYZDL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683925
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683925
SCANS=538
239.0345	116.0
240.037094	41.0
267.029388	477.0
268.033386	76.0
269.045105	999.0
270.048309	150.0
271.049408	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683926
PEPMASS=299.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,7-Dimethoxy-4'-hydroxyflavanone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc2c(c(c1)OC)C(=O)CC(O2)c3ccc(cc3)O
INCHI=InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3
INCHIAUX=REBBZOCNEVVAPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683926
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683926
SCANS=539
119.050499	999.0
120.056099	68.0
299.089905	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683927
PEPMASS=299.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,7-Dimethoxy-4'-hydroxyflavanone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc2c(c(c1)OC)C(=O)CC(O2)c3ccc(cc3)O
INCHI=InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3
INCHIAUX=REBBZOCNEVVAPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683927
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683927
SCANS=540
119.051003	226.0
299.091888	999.0
300.09671	203.0
301.093689	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683929
PEPMASS=299.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,7-Dimethoxy-4'-hydroxyflavanone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc2c(c(c1)OC)C(=O)CC(O2)c3ccc(cc3)O
INCHI=InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3
INCHIAUX=REBBZOCNEVVAPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683929
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683929
SCANS=542
119.051003	226.0
299.091888	999.0
300.09671	203.0
301.093689	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683930
PEPMASS=299.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,7-Dimethoxy-4'-hydroxyflavanone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc2c(c(c1)OC)C(=O)CC(O2)c3ccc(cc3)O
INCHI=InChI=1S/C17H16O5/c1-20-12-7-15(21-2)17-13(19)9-14(22-16(17)8-12)10-3-5-11(18)6-4-10/h3-8,14,18H,9H2,1-2H3
INCHIAUX=REBBZOCNEVVAPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683930
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683930
SCANS=543
119.050499	999.0
120.056099	68.0
299.089905	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683931
PEPMASS=283.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,4'-Dihydroxy-7-methoxyflavone (Genkwanin, 7-methoxyapigenin) - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(c2c(=O)cc(oc2c1)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
INCHIAUX=JPMYFOBNRRGFNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683931
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683931
SCANS=544
268.035706	899.0
269.039093	138.0
283.058685	999.0
284.061188	112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683932
PEPMASS=283.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,4'-Dihydroxy-7-methoxyflavone (Genkwanin, 7-methoxyapigenin) - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(c2c(=O)cc(oc2c1)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
INCHIAUX=JPMYFOBNRRGFNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683932
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683932
SCANS=545
117.035004	31.0
239.035706	61.0
240.043198	51.0
267.027588	35.0
268.036011	999.0
269.039703	110.0
270.0383	28.0
283.058289	92.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683933
PEPMASS=283.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=5,4'-Dihydroxy-7-methoxyflavone (Genkwanin, 7-methoxyapigenin) - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(c2c(=O)cc(oc2c1)c3ccc(cc3)O)O
INCHI=InChI=1S/C16H12O5/c1-20-11-6-12(18)16-13(19)8-14(21-15(16)7-11)9-2-4-10(17)5-3-9/h2-8,17-18H,1H3
INCHIAUX=JPMYFOBNRRGFNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683933
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683933
SCANS=546
268.036102	23.0
269.033905	13.0
283.059204	999.0
284.062286	127.0
285.062592	18.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683942
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-Hydroxy-3(4-methoxyphenyl) coumarin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc3ccc(cc3oc2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-13-6-3-10(4-7-13)14-8-11-2-5-12(17)9-15(11)20-16(14)18/h2-9,17H,1H3
INCHIAUX=VGYCHSOZFBOOKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683942
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683942
SCANS=555
224.047806	3.0
252.042297	105.0
253.0457	17.0
254.048904	2.0
267.065796	999.0
268.068909	87.0
269.071106	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683943
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-Hydroxy-3(4-methoxyphenyl) coumarin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc3ccc(cc3oc2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-13-6-3-10(4-7-13)14-8-11-2-5-12(17)9-15(11)20-16(14)18/h2-9,17H,1H3
INCHIAUX=VGYCHSOZFBOOKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683943
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683943
SCANS=556
151.153107	2.0
223.038895	10.0
224.046494	22.0
225.048904	3.0
252.042404	999.0
253.0457	105.0
254.047195	10.0
267.065613	147.0
268.067993	14.0
269.07019	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683944
PEPMASS=267.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=7-Hydroxy-3(4-methoxyphenyl) coumarin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)c2cc3ccc(cc3oc2=O)O
INCHI=InChI=1S/C16H12O4/c1-19-13-6-3-10(4-7-13)14-8-11-2-5-12(17)9-15(11)20-16(14)18/h2-9,17H,1H3
INCHIAUX=VGYCHSOZFBOOKO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683944
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683944
SCANS=557
195.046707	4.0
196.052902	3.0
208.054306	3.0
223.039093	99.0
224.046906	239.0
225.050797	26.0
226.053604	4.0
252.042404	999.0
253.045502	93.0
254.048203	10.0
267.065613	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683946
PEPMASS=313.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?) - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683946
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683946
SCANS=559
283.063202	3.0
298.085297	2.0
299.086487	2.0
313.067902	2.0
313.109192	999.0
314.112793	130.0
315.114105	12.0
877.623718	2.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683947
PEPMASS=313.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?) - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683947
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683947
SCANS=560
139.041794	4.0
145.028595	7.0
158.035507	3.0
165.017303	3.0
166.024902	4.0
223.041306	4.0
237.054794	4.0
238.065002	5.0
251.072495	4.0
252.041901	6.0
252.078201	5.0
255.0672	20.0
256.070587	4.0
257.084412	9.0
266.058807	31.0
267.067108	125.0
268.038208	15.0
268.071594	14.0
269.0737	3.0
270.089508	7.0
280.073395	4.0
281.082794	34.0
282.084015	6.0
283.06189	97.0
284.064911	11.0
297.076691	6.0
298.085388	96.0
299.087708	17.0
300.09671	3.0
313.109406	999.0
314.112305	122.0
315.114014	18.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683948
PEPMASS=313.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?) - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683948
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683948
SCANS=561
109.027702	36.0
117.034203	90.0
119.049896	34.0
124.016403	26.0
132.055496	24.0
133.064102	29.0
137.057098	42.0
138.030106	48.0
139.037994	82.0
145.027695	100.0
149.023193	25.0
159.044006	26.0
164.011002	34.0
165.017807	43.0
166.024002	27.0
177.017502	48.0
179.034607	27.0
192.043396	24.0
223.040207	79.0
224.047195	34.0
225.051498	26.0
227.070404	29.0
237.0569	52.0
238.060898	62.0
239.035599	66.0
239.070007	25.0
240.041794	65.0
241.046997	35.0
249.058701	33.0
251.035004	29.0
251.074799	31.0
252.042999	321.0
252.077301	30.0
253.048492	61.0
254.054001	34.0
255.065796	228.0
256.071686	33.0
257.081299	111.0
265.051514	31.0
266.059387	236.0
267.06601	999.0
268.037903	647.0
268.069092	139.0
269.042206	106.0
269.073303	29.0
270.042114	23.0
279.070312	34.0
281.08371	302.0
282.056396	49.0
282.085297	55.0
283.062103	949.0
284.066498	148.0
285.070496	23.0
297.0784	64.0
298.0867	150.0
299.085999	31.0
313.109314	229.0
314.110992	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683949
PEPMASS=313.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?) - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683949
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683949
SCANS=562
116.028801	82.0
117.035202	285.0
119.050301	63.0
121.028702	86.0
124.014999	119.0
132.058395	49.0
137.023407	82.0
138.031097	71.0
145.0289	151.0
149.023193	59.0
164.010498	99.0
179.033997	66.0
207.0466	48.0
212.045898	60.0
222.065399	67.0
223.039001	354.0
223.077805	72.0
224.048096	163.0
225.055496	52.0
227.071396	157.0
237.0578	145.0
238.062393	109.0
239.035095	479.0
240.042297	368.0
241.048004	101.0
251.034607	52.0
252.043396	725.0
253.045197	173.0
254.054596	57.0
255.065308	133.0
257.080994	58.0
265.050293	100.0
266.060089	289.0
267.030701	56.0
267.06601	233.0
268.038513	999.0
268.067596	50.0
269.038788	125.0
270.043396	56.0
281.08371	190.0
282.051392	121.0
283.060303	165.0
297.080292	47.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683950
PEPMASS=313.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=4-Hydroxy-2',4',6'-trimethoxychalcone (Flavokawain A?) - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683950
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683950
SCANS=563
117.034798	812.0
119.050201	113.0
121.0298	161.0
124.0159	109.0
138.031494	120.0
145.028198	133.0
196.051804	97.0
211.039902	218.0
212.048294	153.0
221.059799	112.0
223.039597	351.0
224.046799	288.0
237.055801	152.0
239.0354	999.0
239.0625	83.0
240.042007	332.0
241.042999	139.0
251.034103	94.0
252.0439	408.0
268.038391	320.0
269.04361	104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683951
PEPMASS=237.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3'-Hydroxyflavone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc2c(c1)c(=O)cc(o2)c3cccc(c3)O
INCHI=InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H
INCHIAUX=ISZWRZGKEWQACU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683951
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683951
SCANS=564
237.056793	999.0
238.060303	117.0
239.062302	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683952
PEPMASS=237.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3'-Hydroxyflavone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc2c(c1)c(=O)cc(o2)c3cccc(c3)O
INCHI=InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H
INCHIAUX=ISZWRZGKEWQACU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683952
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683952
SCANS=565
117.035797	999.0
118.0392	71.0
209.063904	13.0
235.039902	11.0
237.057404	214.0
238.058395	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683953
PEPMASS=237.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3'-Hydroxyflavone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc2c(c1)c(=O)cc(o2)c3cccc(c3)O
INCHI=InChI=1S/C15H10O3/c16-11-5-3-4-10(8-11)15-9-13(17)12-6-1-2-7-14(12)18-15/h1-9,16H
INCHIAUX=ISZWRZGKEWQACU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683953
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683953
SCANS=566
117.035797	64.0
118.0401	7.0
237.057007	999.0
238.060394	89.0
239.062195	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683955
PEPMASS=239.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2',4'-Dihydroxychalcone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)/C=C/C(=O)c2ccc(cc2O)O
INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+
INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683955
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683955
SCANS=568
109.028603	176.0
127.0532	71.0
135.007904	999.0
136.011902	157.0
148.015106	157.0
153.018097	115.0
167.088104	83.0
169.064896	69.0
193.061905	102.0
197.059097	312.0
239.070404	265.0
240.074707	76.0
257.89209	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683956
PEPMASS=239.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2',4'-Dihydroxychalcone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)/C=C/C(=O)c2ccc(cc2O)O
INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+
INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683956
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683956
SCANS=569
109.029602	28.0
135.008194	243.0
136.012497	14.0
147.045395	5.0
148.015396	38.0
153.018005	31.0
167.085205	17.0
180.006897	11.0
193.065308	6.0
195.0802	21.0
196.085007	5.0
197.059402	55.0
198.0634	12.0
211.077698	7.0
239.070694	999.0
240.073593	196.0
241.076401	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683957
PEPMASS=239.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2',4'-Dihydroxychalcone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1ccc(cc1)/C=C/C(=O)c2ccc(cc2O)O
INCHI=InChI=1S/C15H12O3/c16-12-7-8-13(15(18)10-12)14(17)9-6-11-4-2-1-3-5-11/h1-10,16,18H/b9-6+
INCHIAUX=JUMSUVHHUVPSOY-RMKNXTFCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683957
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683957
SCANS=570
135.007401	4.0
197.058395	2.0
239.070999	999.0
240.074295	157.0
241.076004	9.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683964
PEPMASS=301.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Homoeriodictyol - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(ccc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
INCHI=InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1
INCHIAUX=FTODBIPDTXRIGS-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683964
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683964
SCANS=577
107.012703	21.0
108.021797	25.0
123.044601	34.0
134.037903	25.0
149.060501	99.0
151.003296	351.0
152.008194	19.0
164.010895	19.0
177.020905	38.0
241.049393	14.0
257.081604	21.0
258.056091	26.0
286.046906	74.0
287.054504	14.0
301.072205	999.0
302.074493	120.0
303.0755	19.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683965
PEPMASS=301.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Homoeriodictyol - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(ccc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
INCHI=InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1
INCHIAUX=FTODBIPDTXRIGS-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683965
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683965
SCANS=578
151.002808	3.0
286.046906	3.0
301.071991	999.0
302.0755	90.0
303.077209	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683966
PEPMASS=301.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Homoeriodictyol - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(ccc1O)[C@@H]2CC(=O)c3c(cc(cc3O2)O)O
INCHI=InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1
INCHIAUX=FTODBIPDTXRIGS-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683966
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683966
SCANS=579
107.013397	215.0
108.021103	244.0
123.044502	131.0
134.037399	965.0
136.017105	193.0
149.061005	463.0
150.0634	78.0
151.003601	999.0
152.006699	82.0
164.011505	411.0
165.019806	121.0
177.022095	104.0
196.001694	100.0
285.038208	81.0
301.072906	101.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683967
PEPMASS=821.393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glycyrrhizic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683967
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683967
SCANS=580
821.393372	999.0
822.394714	430.0
823.400085	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683968
PEPMASS=821.395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glycyrrhizic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683968
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683968
SCANS=581
821.394775	999.0
822.39917	426.0
823.404785	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683970
PEPMASS=821.394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glycyrrhizic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683970
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683970
SCANS=583
351.053894	39.0
821.393921	999.0
822.396484	415.0
823.393494	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683971
PEPMASS=821.393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glycyrrhizic acid - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683971
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683971
SCANS=584
351.057892	186.0
821.3927	999.0
822.39679	418.0
823.3974	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683972
PEPMASS=821.393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glycyrrhizic acid - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683972
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683972
SCANS=585
113.024399	102.0
193.035706	65.0
351.058014	714.0
352.06369	64.0
821.3927	999.0
822.395874	364.0
823.398376	71.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683973
PEPMASS=821.396
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Glycyrrhizic acid - 60eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@]12CC[C@](C[C@H]1C3=CC(=O)[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C)O[C@@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O)C)(C)C(=O)O
INCHI=InChI=1S/C42H62O16/c1-37(2)21-8-11-42(7)31(20(43)16-18-19-17-39(4,36(53)54)13-12-38(19,3)14-15-41(18,42)6)40(21,5)10-9-22(37)55-35-30(26(47)25(46)29(57-35)33(51)52)58-34-27(48)23(44)24(45)28(56-34)32(49)50/h16,19,21-31,34-35,44-48H,8-15,17H2,1-7H3,(H,49,50)(H,51,52)(H,53,54)/t19-,21-,22-,23-,24-,25-,26-,27+,28-,29-,30+,31+,34-,35-,38+,39-,40-,41+,42+/m0/s1
INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683973
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683973
SCANS=586
113.024498	275.0
193.036194	143.0
351.055115	999.0
352.058594	140.0
821.396179	491.0
822.403015	250.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683974
PEPMASS=501.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Medicagenic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
INCHIAUX=IDGXIXSKISLYAC-WNTKNEGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683974
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683974
SCANS=587
501.32019	999.0
502.322388	269.0
503.325104	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683975
PEPMASS=501.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Medicagenic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
INCHIAUX=IDGXIXSKISLYAC-WNTKNEGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683975
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683975
SCANS=588
437.300293	21.0
439.316498	26.0
483.311401	44.0
501.319611	999.0
502.321899	249.0
503.327911	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683976
PEPMASS=501.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Medicagenic acid - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
INCHIAUX=IDGXIXSKISLYAC-WNTKNEGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683976
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683976
SCANS=589
421.309692	50.0
422.316193	49.0
425.306	129.0
426.309509	83.0
437.304291	329.0
438.310089	67.0
439.31839	225.0
440.31839	53.0
455.312592	57.0
483.307892	498.0
484.312897	87.0
501.320007	999.0
502.324493	306.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683977
PEPMASS=501.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Medicagenic acid - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
INCHIAUX=IDGXIXSKISLYAC-WNTKNEGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683977
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683977
SCANS=590
409.2724	510.0
421.30661	279.0
425.304688	607.0
426.306488	361.0
437.303406	811.0
438.30481	312.0
439.319	806.0
440.321991	268.0
455.314789	302.0
483.309601	999.0
484.312714	266.0
501.320312	505.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683978
PEPMASS=501.32
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Medicagenic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O)O)C
INCHI=InChI=1S/C30H46O6/c1-25(2)11-13-30(24(35)36)14-12-27(4)17(18(30)15-25)7-8-20-26(3)16-19(31)22(32)29(6,23(33)34)21(26)9-10-28(20,27)5/h7,18-22,31-32H,8-16H2,1-6H3,(H,33,34)(H,35,36)/t18-,19-,20+,21+,22-,26+,27+,28+,29-,30-/m0/s1
INCHIAUX=IDGXIXSKISLYAC-WNTKNEGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683978
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683978
SCANS=591
501.319885	999.0
502.324005	261.0
503.327789	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683982
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2'-Hydroxy-4'-methoxychalcone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(c(c1)O)C(=O)/C=C/c2ccccc2
INCHI=InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b10-7+
INCHIAUX=GUNGQVJAKLIYDG-JXMROGBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683982
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683982
SCANS=595
237.056198	38.0
238.063705	62.0
253.086502	999.0
254.0896	126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683983
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2'-Hydroxy-4'-methoxychalcone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(c(c1)O)C(=O)/C=C/c2ccccc2
INCHI=InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b10-7+
INCHIAUX=GUNGQVJAKLIYDG-JXMROGBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683983
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683983
SCANS=596
108.020798	119.0
237.055099	592.0
238.062897	414.0
239.063797	126.0
253.0867	999.0
254.089203	90.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683984
PEPMASS=253.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2'-Hydroxy-4'-methoxychalcone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(c(c1)O)C(=O)/C=C/c2ccccc2
INCHI=InChI=1S/C16H14O3/c1-19-13-8-9-14(16(18)11-13)15(17)10-7-12-5-3-2-4-6-12/h2-11,18H,1H3/b10-7+
INCHIAUX=GUNGQVJAKLIYDG-JXMROGBWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683984
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683984
SCANS=597
108.019798	197.0
117.038597	66.0
120.020103	69.0
161.025497	121.0
209.060593	82.0
237.055893	999.0
238.060303	130.0
239.067001	77.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683985
PEPMASS=253.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2'-Hydroxy-4-methoxychalcone - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)/C=C/C(=O)c2ccccc2O
INCHI=InChI=1S/C16H14O3/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3/b11-8+
INCHIAUX=NXBNYUSXDBHELA-DHZHZOJOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683985
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683985
SCANS=598
117.034599	312.0
237.055496	999.0
238.057602	96.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683986
PEPMASS=253.086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2'-Hydroxy-4-methoxychalcone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)/C=C/C(=O)c2ccccc2O
INCHI=InChI=1S/C16H14O3/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3/b11-8+
INCHIAUX=NXBNYUSXDBHELA-DHZHZOJOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683986
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683986
SCANS=599
237.055893	55.0
238.063797	102.0
239.065002	21.0
253.086304	999.0
254.089096	126.0
255.093506	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683987
PEPMASS=253.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2'-Hydroxy-4-methoxychalcone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)/C=C/C(=O)c2ccccc2O
INCHI=InChI=1S/C16H14O3/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3/b11-8+
INCHIAUX=NXBNYUSXDBHELA-DHZHZOJOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683987
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683987
SCANS=600
209.060593	34.0
221.059006	37.0
237.055099	999.0
238.062103	651.0
239.064194	52.0
253.086807	328.0
254.091202	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683988
PEPMASS=253.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=2'-Hydroxy-4-methoxychalcone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1)/C=C/C(=O)c2ccccc2O
INCHI=InChI=1S/C16H14O3/c1-19-13-9-6-12(7-10-13)8-11-16(18)14-4-2-3-5-15(14)17/h2-11,17H,1H3/b11-8+
INCHIAUX=NXBNYUSXDBHELA-DHZHZOJOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683988
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683988
SCANS=601
117.035896	47.0
209.061005	41.0
210.064499	35.0
221.059601	49.0
237.055405	999.0
238.060501	196.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683989
PEPMASS=285.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4',7,8-Tetrahydroxyflavanone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683989
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683989
SCANS=602
123.008797	67.0
124.012604	4.0
135.045105	106.0
136.048904	9.0
151.003799	43.0
169.015503	6.0
229.051804	4.0
241.050507	31.0
242.052704	4.0
269.0466	41.0
270.048096	4.0
283.025208	35.0
284.029114	5.0
285.041809	399.0
286.045197	44.0
287.057312	999.0
288.059906	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683990
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4',7,8-Tetrahydroxyflavanone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683990
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683990
SCANS=603
107.014297	12.0
123.008698	65.0
124.013298	10.0
133.029495	20.0
134.037903	15.0
135.045197	999.0
136.049301	44.0
151.003601	225.0
152.007904	10.0
169.013702	26.0
227.037506	9.0
241.0522	9.0
269.047699	16.0
285.040802	11.0
287.055603	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683991
PEPMASS=285.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3',4',7,8-Tetrahydroxyflavanone - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683991
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683991
SCANS=604
107.013	12.0
123.009003	69.0
133.030304	28.0
134.037506	26.0
135.045303	999.0
136.048599	41.0
151.003693	82.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683994
PEPMASS=563.143
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apiin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O
INCHI=InChI=1S/C26H28O14/c27-8-18-22(40-25-23(34)26(35,9-28)10-36-25)20(32)21(33)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21-,22-,23+,24-,25?,26-/m1/s1
INCHIAUX=FDRBRRBUPLHXEM-PUVROTEMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683994
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683994
SCANS=607
563.143494	999.0
564.143372	310.0
565.145386	138.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683995
PEPMASS=563.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apiin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O
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INCHIAUX=FDRBRRBUPLHXEM-PUVROTEMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683995
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683995
SCANS=608
269.04541	856.0
270.049896	158.0
563.140015	999.0
564.145203	269.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683996
PEPMASS=563.141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apiin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O
INCHI=InChI=1S/C26H28O14/c27-8-18-22(40-25-23(34)26(35,9-28)10-36-25)20(32)21(33)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21-,22-,23+,24-,25?,26-/m1/s1
INCHIAUX=FDRBRRBUPLHXEM-PUVROTEMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683996
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683996
SCANS=609
269.043915	167.0
563.141479	999.0
564.146484	263.0
565.141785	126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004683997
PEPMASS=563.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Apiin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1c2cc(=O)c3c(cc(cc3o2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)OC5[C@@H]([C@](CO5)(CO)O)O)O)O)O)O
INCHI=InChI=1S/C26H28O14/c27-8-18-22(40-25-23(34)26(35,9-28)10-36-25)20(32)21(33)24(39-18)37-13-5-14(30)19-15(31)7-16(38-17(19)6-13)11-1-3-12(29)4-2-11/h1-7,18,20-25,27-30,32-35H,8-10H2/t18-,20-,21-,22-,23+,24-,25?,26-/m1/s1
INCHIAUX=FDRBRRBUPLHXEM-PUVROTEMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004683997
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004683997
SCANS=610
268.037994	45.0
269.046692	999.0
270.047913	152.0
271.053192	43.0
563.14032	97.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684007
PEPMASS=447.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferol-7-O-glucoside - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1
INCHIAUX=YPWHZCPMOQGCDQ-HMGRVEAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684007
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684007
SCANS=620
284.031586	95.0
285.039307	417.0
286.042297	53.0
447.09259	999.0
448.095795	195.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684008
PEPMASS=447.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferol-7-O-glucoside - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1
INCHIAUX=YPWHZCPMOQGCDQ-HMGRVEAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684008
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684008
SCANS=621
151.003494	50.0
257.046112	125.0
284.032288	448.0
285.040314	999.0
286.041595	156.0
447.093414	243.0
448.097809	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684010
PEPMASS=447.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferol-7-O-glucoside - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1
INCHIAUX=YPWHZCPMOQGCDQ-HMGRVEAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684010
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684010
SCANS=623
151.004303	381.0
229.050797	149.0
257.0466	545.0
284.032013	999.0
285.040314	822.0
286.047089	168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684011
PEPMASS=447.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Kaempferol-7-O-glucoside - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O
INCHI=InChI=1S/C21H20O11/c22-7-13-15(25)17(27)19(29)21(32-13)30-10-5-11(24)14-12(6-10)31-20(18(28)16(14)26)8-1-3-9(23)4-2-8/h1-6,13,15,17,19,21-25,27-29H,7H2/t13-,15-,17+,19-,21-/m1/s1
INCHIAUX=YPWHZCPMOQGCDQ-HMGRVEAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684011
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684011
SCANS=624
151.0047	999.0
161.376801	274.0
229.050201	356.0
257.045685	611.0
284.033813	692.0
285.038086	536.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684012
PEPMASS=481.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Silymarin 10.15 min - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1cc(ccc1O)[C@H]2[C@@H](Oc3ccc(cc3O2)[C@@H]4[C@H](C(=O)c5c(cc(cc5O4)O)O)O)CO
INCHI=InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1
INCHIAUX=SEBFKMXJBCUCAI-WAABAYLZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684012
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684012
SCANS=625
301.036102	354.0
453.120911	144.0
481.11499	999.0
482.117615	180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684016
PEPMASS=287.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,7,3',4'-Tetrahydroxyflavanone (Fustin) - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@H](C(=O)c3ccc(cc3O2)O)O)O)O
INCHI=InChI=1S/C15H12O6/c16-8-2-3-9-12(6-8)21-15(14(20)13(9)19)7-1-4-10(17)11(18)5-7/h1-6,14-18,20H/t14-,15+/m0/s1
INCHIAUX=FNUPUYFWZXZMIE-LSDHHAIUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684016
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684016
SCANS=629
163.004105	44.0
257.045502	22.0
259.061401	197.0
260.064392	35.0
269.04599	331.0
270.047791	38.0
285.040802	596.0
286.044403	89.0
287.056488	999.0
288.060089	109.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684019
PEPMASS=609.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hesperidin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684019
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684019
SCANS=632
242.059494	26.0
257.0802	34.0
286.048096	49.0
301.072815	999.0
302.075989	131.0
325.071686	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684020
PEPMASS=609.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hesperidin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684020
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684020
SCANS=633
301.071991	286.0
302.070496	46.0
609.186584	999.0
610.189026	388.0
611.182983	64.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684021
PEPMASS=609.183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hesperidin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684021
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684021
SCANS=634
301.072296	999.0
302.076996	156.0
303.078796	38.0
609.182678	253.0
610.187683	81.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684022
PEPMASS=609.2
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hesperidin - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684022
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684022
SCANS=635
125.023903	55.0
164.015305	60.0
242.059006	132.0
257.078308	94.0
286.048889	134.0
301.072205	999.0
302.076294	133.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684023
PEPMASS=609.184
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Hesperidin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)Oc3cc(c4c(c3)O[C@@H](CC4=O)c5ccc(c(c5)O)OC)O)O)O)O)O)O)O
INCHI=InChI=1S/C28H34O15/c1-10-21(32)23(34)25(36)27(40-10)39-9-19-22(33)24(35)26(37)28(43-19)41-12-6-14(30)20-15(31)8-17(42-18(20)7-12)11-3-4-16(38-2)13(29)5-11/h3-7,10,17,19,21-30,32-37H,8-9H2,1-2H3/t10-,17-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=QUQPHWDTPGMPEX-QJBIFVCTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684023
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684023
SCANS=636
301.072601	999.0
302.075714	144.0
325.076599	20.0
609.184326	48.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684024
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,6,2',4'-Tetrahydroxyflavone - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1O)O)c2c(c(=O)c3cc(ccc3o2)O)O
INCHI=InChI=1S/C15H10O6/c16-7-2-4-12-10(5-7)13(19)14(20)15(21-12)9-3-1-8(17)6-11(9)18/h1-6,16-18,20H
INCHIAUX=DNISTMYBAOCXPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684024
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684024
SCANS=637
255.029205	246.0
283.025513	85.0
285.040009	999.0
286.044708	141.0
287.041107	42.0
613.000671	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684025
PEPMASS=285.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3,6,2',4'-Tetrahydroxyflavone - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1O)O)c2c(c(=O)c3cc(ccc3o2)O)O
INCHI=InChI=1S/C15H10O6/c16-7-2-4-12-10(5-7)13(19)14(20)15(21-12)9-3-1-8(17)6-11(9)18/h1-6,16-18,20H
INCHIAUX=DNISTMYBAOCXPD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684025
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684025
SCANS=638
149.024094	921.0
229.054596	218.0
255.029404	999.0
285.040588	761.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684027
PEPMASS=171.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Decanoic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCC(=O)O
INCHI=InChI=1S/C10H20O2/c1-2-3-4-5-6-7-8-9-10(11)12/h2-9H2,1H3,(H,11,12)
INCHIAUX=GHVNFZFCNZKVNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684027
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684027
SCANS=640
171.139404	999.0
172.142395	69.0
173.1436	5.0
454.704407	1.0
936.897217	1.0
1016.508179	1.0
1285.397949	1.0
1300.473999	1.0
1409.681763	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684029
PEPMASS=241.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pentadecanoic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
INCHIAUX=WQEPLUUGTLDZJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684029
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684029
SCANS=642
223.205002	5.0
241.2173	999.0
241.706299	2.0
242.220093	100.0
243.222198	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684030
PEPMASS=241.216
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pentadecanoic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
INCHIAUX=WQEPLUUGTLDZJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684030
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684030
SCANS=643
223.207001	64.0
224.207993	16.0
241.2164	999.0
242.218597	127.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684031
PEPMASS=241.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pentadecanoic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C15H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15(16)17/h2-14H2,1H3,(H,16,17)
INCHIAUX=WQEPLUUGTLDZJY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684031
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684031
SCANS=644
241.217407	999.0
241.242401	3.0
241.490204	1.0
241.684601	2.0
241.707504	9.0
242.220596	91.0
243.222504	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684032
PEPMASS=227.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Myristic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
INCHIAUX=TUNFSRHWOTWDNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684032
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684032
SCANS=645
209.188904	73.0
227.201797	999.0
228.206802	159.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684033
PEPMASS=227.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Myristic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
INCHIAUX=TUNFSRHWOTWDNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684033
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684033
SCANS=646
227.202301	999.0
227.677902	5.0
228.205307	91.0
229.207504	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684034
PEPMASS=227.202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Myristic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C14H28O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14(15)16/h2-13H2,1H3,(H,15,16)
INCHIAUX=TUNFSRHWOTWDNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684034
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684034
SCANS=647
209.191101	4.0
227.202103	999.0
228.204605	100.0
229.207703	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684035
PEPMASS=213.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Tridecanoic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
INCHIAUX=SZHOJFHSIKHZHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684035
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684035
SCANS=648
195.176102	17.0
213.187195	999.0
214.189606	104.0
215.192307	6.0
1499.697266	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684036
PEPMASS=213.188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Tridecanoic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C13H26O2/c1-2-3-4-5-6-7-8-9-10-11-12-13(14)15/h2-12H2,1H3,(H,14,15)
INCHIAUX=SZHOJFHSIKHZHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684036
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684036
SCANS=649
213.187698	999.0
213.251297	1.0
213.649506	3.0
214.190308	104.0
215.193298	8.0
1181.85791	1.0
1316.943115	1.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684037
PEPMASS=185.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Undecanoic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCC(=O)O
INCHI=InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
INCHIAUX=ZDPHROOEEOARMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684037
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684037
SCANS=650
185.155197	999.0
185.585403	5.0
186.158096	85.0
187.160507	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684038
PEPMASS=185.154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Undecanoic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCC(=O)O
INCHI=InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-11(12)13/h2-10H2,1H3,(H,12,13)
INCHIAUX=ZDPHROOEEOARMN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684038
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684038
SCANS=651
167.143005	25.0
185.154495	999.0
186.158203	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684040
PEPMASS=339.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Behenic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
INCHIAUX=UKMSUNONTOPOIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684040
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684040
SCANS=653
339.196899	1.0
339.327606	999.0
340.329987	217.0
341.332489	8.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684041
PEPMASS=339.327
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Behenic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
INCHIAUX=UKMSUNONTOPOIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684041
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684041
SCANS=654
321.316498	8.0
339.326508	999.0
340.330109	248.0
341.335297	9.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684042
PEPMASS=339.328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Behenic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
INCHIAUX=UKMSUNONTOPOIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684042
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684042
SCANS=655
339.19931	1.0
339.327606	999.0
340.330292	234.0
341.331604	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684043
PEPMASS=441.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Catechin gallate - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O
INCHI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
INCHIAUX=LSHVYAFMTMFKBA-CTNGQTDRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684043
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684043
SCANS=656
109.028999	25.0
123.008499	39.0
123.0448	16.0
124.0168	29.0
125.024696	380.0
126.028297	24.0
137.024902	51.0
145.029205	19.0
149.024902	17.0
151.0401	36.0
161.025101	10.0
161.060303	11.0
165.019302	26.0
166.998993	18.0
168.006302	31.0
169.014603	999.0
170.0177	66.0
179.034805	35.0
193.014008	57.0
203.071594	36.0
205.014404	11.0
205.050507	27.0
221.079605	14.0
227.072006	25.0
231.0289	9.0
245.0457	18.0
245.081802	255.0
246.086807	42.0
247.060303	11.0
253.050705	16.0
257.044891	11.0
259.060486	35.0
269.044495	16.0
271.061188	55.0
272.063293	14.0
285.04071	15.0
287.055695	20.0
289.072205	627.0
290.075897	113.0
301.035095	39.0
302.037689	11.0
303.050507	25.0
313.0354	14.0
331.046509	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684044
PEPMASS=441.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Catechin gallate - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O
INCHI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
INCHIAUX=LSHVYAFMTMFKBA-CTNGQTDRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684044
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684044
SCANS=657
123.009102	14.0
125.0242	94.0
137.024307	34.0
166.998199	35.0
168.0056	22.0
169.014801	860.0
170.017105	57.0
193.013702	22.0
245.045502	10.0
245.082108	60.0
253.049606	22.0
259.06189	30.0
269.046509	12.0
271.061005	117.0
272.065704	25.0
287.055206	35.0
289.07251	999.0
290.075989	184.0
291.078094	13.0
301.035095	61.0
302.040314	10.0
303.051605	46.0
313.034698	30.0
315.049194	12.0
331.045807	72.0
332.049103	14.0
397.093811	15.0
439.065796	11.0
441.083496	187.0
442.085999	57.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684045
PEPMASS=441.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Catechin gallate - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O
INCHI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
INCHIAUX=LSHVYAFMTMFKBA-CTNGQTDRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684045
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684045
SCANS=658
166.997894	10.0
169.014206	109.0
271.061401	34.0
289.072113	170.0
290.07489	30.0
301.035797	25.0
313.035797	12.0
439.067505	43.0
440.070496	18.0
441.084595	999.0
442.088104	269.0
443.089508	18.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684046
PEPMASS=441.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Catechin gallate - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O)O)O
INCHI=InChI=1S/C22H18O10/c23-11-6-14(25)12-8-19(32-22(30)10-4-16(27)20(29)17(28)5-10)21(31-18(12)7-11)9-1-2-13(24)15(26)3-9/h1-7,19,21,23-29H,8H2/t19-,21+/m1/s1
INCHIAUX=LSHVYAFMTMFKBA-CTNGQTDRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684046
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684046
SCANS=659
107.014297	12.0
108.022003	12.0
109.028999	95.0
110.0327	11.0
121.029198	24.0
123.008797	70.0
123.044899	82.0
124.016098	76.0
125.024696	999.0
126.027802	65.0
135.045105	20.0
137.0242	102.0
138.029495	13.0
139.003601	13.0
139.0401	18.0
140.010498	13.0
145.0289	40.0
149.023895	57.0
150.030502	16.0
151.039902	92.0
152.043106	13.0
159.044601	19.0
160.052002	10.0
161.023193	25.0
161.060394	36.0
162.030899	12.0
164.011597	22.0
165.018799	39.0
166.025101	12.0
167.035599	15.0
168.006195	11.0
169.014297	764.0
170.0177	63.0
175.039993	14.0
175.074799	10.0
179.0354	42.0
185.060104	15.0
187.039703	36.0
188.046906	25.0
193.014008	74.0
201.053406	10.0
202.062103	25.0
203.071198	89.0
204.075195	13.0
205.013702	11.0
205.049896	51.0
221.081894	59.0
227.070602	37.0
229.051697	11.0
230.058701	15.0
231.029907	16.0
241.049393	12.0
245.046005	16.0
245.081802	166.0
246.083496	35.0
247.060303	22.0
253.0504	15.0
255.0298	16.0
256.037598	10.0
257.047913	11.0
259.062195	20.0
269.046204	13.0
271.061493	24.0
289.071289	119.0
290.076294	26.0
301.033295	13.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684047
PEPMASS=457.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Epigallocatechin gallate - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
INCHIAUX=WMBWREPUVVBILR-WIYYLYMNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684047
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684047
SCANS=660
123.0103	5.0
125.0252	24.0
126.028099	2.0
137.025497	2.0
166.999893	45.0
168.005295	6.0
169.016006	523.0
170.019394	29.0
171.021698	4.0
177.017105	2.0
229.014999	4.0
241.053299	12.0
242.056198	4.0
244.033096	3.0
269.0466	25.0
270.05249	7.0
273.04361	3.0
285.044098	18.0
286.045593	10.0
287.02771	3.0
287.058685	77.0
288.062988	24.0
289.039703	4.0
289.068909	4.0
303.053314	25.0
304.061615	11.0
305.069	90.0
306.073608	26.0
316.024292	4.0
317.033691	38.0
318.034912	12.0
319.046509	9.0
320.05481	3.0
329.034393	28.0
330.038391	17.0
331.048096	32.0
332.052795	7.0
383.08371	3.0
393.059692	2.0
410.059814	4.0
411.074799	8.0
412.085693	3.0
454.055206	48.0
455.065491	241.0
455.122498	2.0
456.070709	130.0
457.083405	999.0
458.087708	437.0
458.163513	3.0
459.090698	47.0
460.092407	3.0
1013.86261	3.0
1209.927002	3.0
1286.087036	3.0
1345.36853	3.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684048
PEPMASS=457.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Epigallocatechin gallate - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
INCHIAUX=WMBWREPUVVBILR-WIYYLYMNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684048
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684048
SCANS=661
109.030403	10.0
111.045403	7.0
123.010002	145.0
124.0159	31.0
125.025597	999.0
126.0289	83.0
133.031296	7.0
137.025406	39.0
138.030304	14.0
139.003098	9.0
139.041702	21.0
149.0271	8.0
161.025497	75.0
162.030807	10.0
164.0112	14.0
165.020706	41.0
166.028	9.0
166.998993	19.0
167.035904	33.0
168.039993	12.0
169.015594	827.0
170.018295	50.0
175.0439	10.0
177.020004	40.0
177.056	16.0
179.035599	27.0
193.016296	25.0
201.054993	13.0
203.033096	9.0
217.051102	13.0
219.070007	30.0
221.044495	16.0
225.057404	11.0
227.036896	17.0
228.040894	15.0
229.020203	11.0
241.051697	9.0
243.031403	11.0
243.0625	9.0
244.036804	11.0
245.044693	8.0
257.044403	12.0
261.080902	13.0
269.048706	7.0
271.025787	10.0
272.032806	10.0
285.040802	9.0
287.059814	11.0
289.030304	9.0
299.023285	6.0
305.069702	18.0
306.073303	8.0
317.02951	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684049
PEPMASS=457.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Epigallocatechin gallate - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
INCHIAUX=WMBWREPUVVBILR-WIYYLYMNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684049
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684049
SCANS=662
123.009697	37.0
124.014999	5.0
125.025398	167.0
126.028503	12.0
137.024094	8.0
139.006104	5.0
161.026093	42.0
165.022903	5.0
166.999802	108.0
168.004196	9.0
169.016296	999.0
169.053696	4.0
170.019806	66.0
171.021194	3.0
177.019897	12.0
193.016693	12.0
205.014099	4.0
217.055298	5.0
219.068802	4.0
227.040695	3.0
228.042694	6.0
229.014008	9.0
229.052002	3.0
241.053604	11.0
243.031799	6.0
243.069794	5.0
244.032196	4.0
245.041	4.0
246.018204	3.0
255.032196	4.0
256.041107	3.0
257.049286	4.0
259.06369	7.0
261.043396	3.0
261.079498	6.0
269.047394	34.0
270.053589	11.0
273.04361	8.0
275.060486	4.0
285.042694	18.0
286.048615	5.0
287.021088	4.0
287.058289	38.0
288.061493	16.0
289.039215	9.0
303.058807	9.0
304.060699	4.0
305.069214	200.0
306.073914	54.0
307.077393	5.0
315.01889	4.0
316.025909	10.0
317.032898	36.0
318.038788	10.0
319.047211	11.0
320.0513	6.0
329.032104	35.0
329.065002	3.0
330.037201	13.0
331.0495	53.0
332.057007	10.0
333.057404	4.0
366.077209	4.0
393.059509	3.0
410.065887	6.0
411.070892	5.0
426.064087	3.0
454.055695	9.0
455.063812	11.0
456.066589	5.0
457.083008	37.0
458.087585	14.0
647.174377	3.0
1170.681763	3.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684050
PEPMASS=457.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Epigallocatechin gallate - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
INCHIAUX=WMBWREPUVVBILR-WIYYLYMNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684050
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684050
SCANS=663
107.014099	13.0
109.0308	21.0
121.029602	15.0
123.009804	82.0
124.016998	45.0
125.025597	999.0
126.028801	78.0
133.029404	8.0
137.023895	52.0
138.031906	19.0
139.041794	30.0
149.025803	11.0
151.039902	7.0
160.051697	8.0
161.024597	47.0
162.0327	18.0
164.014603	10.0
165.018906	27.0
166.025803	17.0
167.0354	36.0
169.015396	329.0
170.018997	18.0
171.042801	6.0
175.041901	7.0
177.021606	25.0
177.057495	11.0
178.026199	7.0
186.030197	7.0
193.014404	30.0
199.042603	9.0
201.055496	10.0
203.040207	8.0
204.040802	11.0
215.035004	9.0
217.052307	8.0
219.065506	18.0
227.034302	12.0
243.031097	14.0
255.031006	7.0
257.049103	8.0
271.027405	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684051
PEPMASS=457.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Epigallocatechin gallate - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)OC(=O)c4cc(c(c(c4)O)O)O
INCHI=InChI=1S/C22H18O11/c23-10-5-12(24)11-7-18(33-22(31)9-3-15(27)20(30)16(28)4-9)21(32-17(11)6-10)8-1-13(25)19(29)14(26)2-8/h1-6,18,21,23-30H,7H2/t18-,21-/m1/s1
INCHIAUX=WMBWREPUVVBILR-WIYYLYMNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684051
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684051
SCANS=664
123.010002	115.0
124.014702	14.0
125.025597	462.0
126.029701	31.0
137.025604	29.0
138.030899	5.0
139.005402	8.0
139.041107	12.0
161.024902	58.0
162.028595	13.0
165.019196	21.0
166.999207	49.0
167.037598	19.0
168.003799	10.0
168.973694	4.0
169.015793	999.0
170.018906	65.0
171.018204	7.0
177.020203	22.0
178.026001	7.0
179.037399	21.0
193.014008	36.0
194.018097	7.0
199.039902	6.0
201.0578	6.0
205.016602	10.0
217.054703	9.0
219.066696	18.0
220.071899	7.0
221.045593	16.0
227.035599	10.0
228.040802	7.0
229.019699	6.0
232.035706	5.0
235.064606	4.0
241.052902	7.0
243.033997	16.0
243.070099	6.0
244.0392	10.0
245.009003	7.0
245.044693	8.0
246.053299	6.0
255.026505	5.0
257.048492	6.0
259.022705	5.0
260.030212	5.0
261.077911	18.0
262.082611	7.0
269.045807	21.0
270.020691	5.0
270.053314	5.0
271.026794	8.0
272.029114	7.0
273.037689	5.0
275.059387	8.0
285.043488	12.0
286.046204	7.0
287.018402	6.0
287.058685	14.0
288.059601	5.0
289.040405	7.0
299.023895	7.0
305.069489	113.0
306.074585	41.0
307.077087	6.0
311.019196	5.0
313.0354	5.0
316.03241	5.0
317.031708	20.0
318.035004	8.0
319.048187	7.0
329.029114	12.0
330.044403	4.0
331.048187	10.0
332.054291	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684052
PEPMASS=305.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Gallocatechin - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
INCHI=InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1
INCHIAUX=XMOCLSLCDHWDHP-DOMZBBRYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684052
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684052
SCANS=665
107.050598	24.0
108.0224	24.0
109.0298	660.0
110.034698	84.0
111.045601	72.0
115.054398	14.0
117.034599	24.0
119.0504	35.0
120.023598	12.0
121.0298	165.0
121.065399	27.0
122.0355	28.0
123.008202	199.0
123.045799	29.0
124.016602	243.0
125.024696	999.0
126.028503	95.0
130.043503	17.0
131.050507	31.0
132.055099	11.0
133.029297	42.0
133.066498	25.0
134.037201	11.0
135.007401	12.0
135.045593	32.0
137.024704	874.0
137.061905	10.0
138.031403	234.0
139.0401	480.0
139.060394	10.0
140.046494	45.0
143.049698	21.0
145.029297	50.0
145.065308	20.0
146.038605	22.0
147.044296	45.0
148.053406	15.0
149.024506	73.0
149.060196	36.0
150.031296	37.0
151.039703	91.0
152.042694	19.0
153.018997	39.0
155.034103	15.0
157.064804	19.0
158.037094	23.0
159.044296	59.0
160.050903	18.0
161.024506	97.0
161.060806	20.0
162.031006	24.0
163.040207	27.0
163.077301	14.0
164.010895	114.0
164.047501	23.0
165.019196	136.0
165.053894	18.0
166.026703	55.0
167.0354	156.0
168.038895	20.0
170.030594	11.0
171.046906	13.0
172.051193	23.0
173.024597	22.0
173.060394	34.0
174.034103	22.0
175.040695	86.0
176.045197	36.0
177.018097	46.0
177.055405	44.0
178.024994	29.0
179.0354	16.0
186.031601	14.0
187.039307	40.0
188.045197	20.0
189.021896	15.0
189.053802	30.0
190.058395	13.0
191.0336	35.0
191.067703	19.0
193.050598	20.0
199.040894	23.0
201.055801	19.0
202.059692	12.0
203.035004	25.0
204.041702	21.0
211.039505	14.0
212.046402	10.0
215.035095	17.0
217.050903	19.0
219.066895	44.0
227.037506	11.0
229.051498	14.0
231.030701	10.0
237.076202	13.0
242.016998	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684053
PEPMASS=305.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Gallocatechin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
INCHI=InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1
INCHIAUX=XMOCLSLCDHWDHP-DOMZBBRYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684053
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684053
SCANS=666
109.029503	265.0
110.033997	28.0
111.045502	64.0
112.049004	11.0
121.029503	61.0
122.035599	12.0
123.009201	94.0
123.0448	16.0
124.016701	101.0
125.024902	999.0
126.029099	96.0
131.050507	10.0
133.029205	12.0
133.065506	14.0
135.045395	27.0
137.024796	694.0
138.030106	135.0
139.039993	289.0
140.044495	36.0
143.049896	11.0
145.0298	11.0
145.065704	10.0
147.044907	29.0
149.0242	49.0
149.060501	29.0
150.030396	21.0
151.039795	56.0
153.018799	19.0
159.045395	25.0
160.054794	12.0
161.023895	34.0
161.059402	12.0
162.032394	25.0
163.041397	18.0
164.011597	97.0
165.019104	214.0
165.053406	11.0
166.025894	51.0
167.034805	247.0
168.038803	35.0
171.046097	11.0
173.024399	15.0
173.060196	27.0
174.030502	16.0
175.039597	61.0
175.072403	12.0
176.045105	38.0
177.019302	49.0
177.055603	52.0
178.026596	28.0
179.034805	62.0
181.051895	10.0
187.039597	20.0
189.054901	34.0
191.033905	26.0
191.070999	23.0
192.040207	11.0
193.050507	26.0
199.039307	16.0
201.056107	28.0
203.034607	42.0
204.041199	30.0
205.048706	20.0
207.064804	14.0
213.055801	13.0
215.034805	15.0
215.070496	10.0
217.050995	31.0
218.055298	18.0
219.065994	102.0
220.070496	24.0
221.044601	41.0
227.036697	12.0
229.049896	24.0
230.057602	10.0
231.064102	12.0
233.045593	11.0
235.061401	11.0
237.077805	43.0
238.081497	10.0
242.0186	12.0
243.028503	13.0
243.065598	16.0
245.045395	13.0
257.044189	17.0
274.050415	18.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684054
PEPMASS=305.069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Gallocatechin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
INCHI=InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1
INCHIAUX=XMOCLSLCDHWDHP-DOMZBBRYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684054
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684054
SCANS=667
125.024597	44.0
137.024704	28.0
165.019501	34.0
179.034805	27.0
219.065903	18.0
221.045593	15.0
235.061096	17.0
241.0513	13.0
257.046112	16.0
259.061615	24.0
261.076996	43.0
262.081207	11.0
274.048798	10.0
275.056396	53.0
276.061188	20.0
285.040894	41.0
286.045593	15.0
303.052002	141.0
304.056	58.0
305.068604	999.0
306.072815	274.0
307.075195	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684055
PEPMASS=305.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Gallocatechin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=C1[C@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3)O)O)O)O
INCHI=InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15+/m1/s1
INCHIAUX=XMOCLSLCDHWDHP-DOMZBBRYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684055
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684055
SCANS=668
109.029503	94.0
110.034698	10.0
111.045197	32.0
121.029404	25.0
123.008698	35.0
123.045197	13.0
124.015602	25.0
125.025002	999.0
126.029198	102.0
135.046204	16.0
137.024902	518.0
138.029907	82.0
139.040298	222.0
140.0448	27.0
147.047394	10.0
149.024796	37.0
150.032104	21.0
151.039398	44.0
153.018204	12.0
159.044693	15.0
161.024002	28.0
162.029297	10.0
163.039795	21.0
164.010696	61.0
165.019806	392.0
166.024399	70.0
167.035095	289.0
168.039795	35.0
173.061707	14.0
175.039902	44.0
175.077805	14.0
176.0457	11.0
177.019302	72.0
177.055298	59.0
178.024994	27.0
178.060898	10.0
179.035294	236.0
180.038696	47.0
181.050705	17.0
185.061096	13.0
189.056198	30.0
191.035095	37.0
191.071701	28.0
193.051193	25.0
199.040497	19.0
200.047302	10.0
201.054596	24.0
203.035202	49.0
204.042297	45.0
205.049103	20.0
207.065903	40.0
208.070908	12.0
213.055893	17.0
215.035904	11.0
215.070908	13.0
217.050797	62.0
218.056396	35.0
219.0298	14.0
219.066803	243.0
220.070801	59.0
221.046097	161.0
222.050507	37.0
228.042007	11.0
229.050903	20.0
230.058197	11.0
231.066605	33.0
232.071899	10.0
233.046494	32.0
233.080795	22.0
234.048401	12.0
235.061707	46.0
236.064896	17.0
237.076904	70.0
238.080704	18.0
239.034698	10.0
241.050797	35.0
242.022797	11.0
242.055099	11.0
243.0298	20.0
243.065399	45.0
244.071304	15.0
245.045807	19.0
247.0242	17.0
257.045685	67.0
258.051086	22.0
259.026093	11.0
259.059387	21.0
261.041107	11.0
261.077301	145.0
262.081085	40.0
263.05661	25.0
274.049011	76.0
275.056213	82.0
276.061188	21.0
285.041107	45.0
286.044708	16.0
287.055695	21.0
288.06189	10.0
303.050598	24.0
304.056488	13.0
305.067413	389.0
306.071106	116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684056
PEPMASS=269.249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Heptadecanoic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
INCHIAUX=KEMQGTRYUADPNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684056
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684056
SCANS=669
251.237793	3.0
269.249298	999.0
270.252197	137.0
271.253998	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684057
PEPMASS=269.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Heptadecanoic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
INCHIAUX=KEMQGTRYUADPNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684057
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684057
SCANS=670
251.239807	52.0
269.248413	999.0
270.25061	164.0
271.250214	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684058
PEPMASS=269.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Heptadecanoic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C17H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17(18)19/h2-16H2,1H3,(H,18,19)
INCHIAUX=KEMQGTRYUADPNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684058
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684058
SCANS=671
269.249603	999.0
269.768494	4.0
270.252594	130.0
271.255402	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684061
PEPMASS=353.341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Tricosanoic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)
INCHIAUX=XEZVDURJDFGERA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684061
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684061
SCANS=674
217.979095	53.0
353.341492	999.0
354.344086	282.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684062
PEPMASS=353.343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Tricosanoic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)
INCHIAUX=XEZVDURJDFGERA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684062
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684062
SCANS=675
285.966187	274.0
353.342712	999.0
354.345703	225.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684063
PEPMASS=353.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Tricosanoic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C23H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23(24)25/h2-22H2,1H3,(H,24,25)
INCHIAUX=XEZVDURJDFGERA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684063
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684063
SCANS=676
217.978607	60.0
285.966797	24.0
353.342407	999.0
354.345093	241.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684070
PEPMASS=367.36
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Lignoceric acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C24H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24(25)26/h2-23H2,1H3,(H,25,26)
INCHIAUX=QZZGJDVWLFXDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684070
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684070
SCANS=683
367.359589	999.0
368.362488	248.0
369.366394	8.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684073
PEPMASS=283.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Stearic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
INCHIAUX=QIQXTHQIDYTFRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684073
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684073
SCANS=686
283.240204	2.0
283.265503	999.0
283.294312	3.0
283.797089	7.0
284.268585	152.0
285.270996	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684074
PEPMASS=283.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Stearic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
INCHIAUX=QIQXTHQIDYTFRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684074
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684074
SCANS=687
265.253693	2.0
283.265411	999.0
283.797089	4.0
284.268494	160.0
285.271088	9.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684075
PEPMASS=283.265
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Stearic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C18H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-17H2,1H3,(H,19,20)
INCHIAUX=QIQXTHQIDYTFRH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684075
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684075
SCANS=688
263.238403	3.0
265.253815	33.0
266.259094	4.0
283.264709	999.0
283.308685	3.0
284.267395	178.0
285.269989	10.0
309.245087	2.0
630.822876	2.0
705.752014	2.0
867.88092	2.0
1014.254272	3.0
1019.842773	2.0
1153.279907	2.0
1187.732422	2.0
1240.913574	3.0
1277.476929	3.0
1288.828857	3.0
1320.237549	3.0
1373.425659	3.0
1397.654907	2.0
1427.918213	3.0
1482.107788	2.0
1482.373901	3.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684077
PEPMASS=325.314
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Heneicosanoic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
INCHIAUX=CKDDRHZIAZRDBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684077
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684077
SCANS=690
325.313507	999.0
326.316315	201.0
327.317688	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684078
PEPMASS=325.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Heneicosanoic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
INCHIAUX=CKDDRHZIAZRDBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684078
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684078
SCANS=691
325.313385	999.0
326.316193	208.0
327.318604	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684079
PEPMASS=325.313
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Heneicosanoic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1S/C21H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23/h2-20H2,1H3,(H,22,23)
INCHIAUX=CKDDRHZIAZRDBW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684079
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684079
SCANS=692
307.300995	12.0
308.303101	3.0
325.312805	999.0
326.315399	229.0
327.318115	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684080
PEPMASS=577.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Procyanidin B2 - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(c(c3O2)[C@H]4c5c(cc(cc5O[C@@H]([C@@H]4O)c6ccc(c(c6)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
INCHIAUX=XFZJEEAOWLFHDH-NFJBMHMQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684080
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684080
SCANS=693
109.029297	150.0
123.044998	169.0
125.024696	999.0
126.029701	120.0
137.024094	327.0
149.024307	128.0
151.039902	240.0
161.024094	380.0
163.002899	79.0
164.0112	115.0
165.018707	139.0
175.039902	184.0
177.018997	153.0
179.034805	118.0
187.039902	126.0
203.070496	209.0
205.014206	74.0
205.0495	156.0
217.049896	76.0
221.081207	102.0
227.070206	86.0
229.050003	169.0
230.057007	77.0
243.028503	156.0
245.045395	127.0
245.081406	577.0
246.085403	91.0
247.061798	71.0
255.030106	311.0
256.036499	321.0
257.044586	166.0
269.044312	95.0
273.040009	75.0
281.045593	156.0
283.023712	116.0
285.039703	267.0
286.045105	99.0
289.071411	546.0
290.076813	105.0
297.040588	86.0
339.087402	165.0
407.077209	470.0
408.081085	164.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684081
PEPMASS=577.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Procyanidin B2 - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(c(c3O2)[C@H]4c5c(cc(cc5O[C@@H]([C@@H]4O)c6ccc(c(c6)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
INCHIAUX=XFZJEEAOWLFHDH-NFJBMHMQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684081
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684081
SCANS=694
125.023804	4.0
245.0439	4.0
285.038788	9.0
286.045502	9.0
287.055786	34.0
288.059204	8.0
289.071014	29.0
290.076294	6.0
299.055603	3.0
405.06131	1.0
406.061096	1.0
407.077789	19.0
408.082001	8.0
409.085785	2.0
422.057007	1.0
423.071899	32.0
424.077515	22.0
425.088501	160.0
426.092499	56.0
427.097412	6.0
447.071899	1.0
448.074188	1.0
449.087311	11.0
450.090607	5.0
451.10379	16.0
452.074188	2.0
452.10791	4.0
453.080505	3.0
464.070801	2.0
465.076691	1.0
531.12439	1.0
539.094727	1.0
546.110779	1.0
556.098328	6.0
557.104675	4.0
558.111023	2.0
559.12439	3.0
560.132385	1.0
573.101501	2.0
574.108582	46.0
575.119202	189.0
575.223572	1.0
576.125427	135.0
577.13678	999.0
577.265076	2.0
577.307617	2.0
578.141296	441.0
578.249329	1.0
578.283081	1.0
579.144226	66.0
580.146484	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684082
PEPMASS=577.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Procyanidin B2 - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(c(c3O2)[C@H]4c5c(cc(cc5O[C@@H]([C@@H]4O)c6ccc(c(c6)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
INCHIAUX=XFZJEEAOWLFHDH-NFJBMHMQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684082
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684082
SCANS=695
125.0242	153.0
126.029503	18.0
161.023804	35.0
243.066299	11.0
245.0448	76.0
245.080994	22.0
246.050903	16.0
255.028595	10.0
273.040192	43.0
274.045013	11.0
285.040588	95.0
286.045013	58.0
287.055603	328.0
288.060394	83.0
289.072205	894.0
290.076111	161.0
291.079712	15.0
297.0401	11.0
299.056091	106.0
300.060303	23.0
327.050812	16.0
328.056396	10.0
329.065704	30.0
331.082703	13.0
339.0867	13.0
381.0961	38.0
382.10141	13.0
405.061493	18.0
406.066711	14.0
407.077789	750.0
408.082397	249.0
409.08551	36.0
413.0849	10.0
423.071686	108.0
424.076904	85.0
425.088501	999.0
426.092896	364.0
427.096008	50.0
447.069214	14.0
448.07489	13.0
449.087799	106.0
450.09079	47.0
451.102997	366.0
452.107513	103.0
453.081696	18.0
454.087891	11.0
533.143311	12.0
539.097229	23.0
540.102722	13.0
556.096924	35.0
557.10437	30.0
558.109924	15.0
559.123718	46.0
560.127075	17.0
574.108582	56.0
575.119202	231.0
576.12439	166.0
577.135986	850.0
578.140381	398.0
579.143127	57.0
580.148987	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684083
PEPMASS=577.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Procyanidin B2 - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@@H](Cc3c(cc(c(c3O2)[C@H]4c5c(cc(cc5O[C@@H]([C@@H]4O)c6ccc(c(c6)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26-,27-,28-,29-/m1/s1
INCHIAUX=XFZJEEAOWLFHDH-NFJBMHMQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684083
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684083
SCANS=696
125.0243	207.0
126.029602	31.0
137.023895	26.0
151.039993	10.0
161.023697	69.0
165.018906	11.0
175.0401	10.0
177.018906	12.0
229.050995	11.0
243.029999	14.0
243.064896	13.0
244.035599	10.0
245.045303	54.0
245.081406	86.0
246.048706	15.0
246.085907	18.0
255.029099	21.0
257.044006	11.0
269.045105	17.0
273.0401	57.0
274.045013	16.0
281.045288	14.0
283.02301	10.0
284.030487	11.0
285.040192	94.0
286.045288	50.0
287.056091	135.0
288.060791	28.0
289.072693	999.0
290.076599	180.0
291.080109	15.0
297.039612	15.0
299.055603	45.0
300.062195	14.0
327.051514	17.0
328.058411	16.0
329.065308	37.0
331.080902	10.0
339.087402	48.0
340.09021	16.0
381.0979	51.0
382.102386	19.0
405.060089	11.0
407.078705	675.0
408.083099	217.0
409.088715	32.0
423.071594	28.0
424.076508	20.0
425.088013	127.0
426.093414	47.0
449.087189	40.0
450.091797	20.0
451.103699	80.0
452.074585	12.0
452.109009	26.0
539.097473	17.0
540.105774	12.0
556.097412	14.0
557.102173	11.0
575.118286	12.0
576.122925	10.0
577.135071	20.0
578.143616	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684085
PEPMASS=577.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Procyanidin B1 - 40eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(c(c3O2)[C@H]4c5c(cc(cc5O[C@@H]([C@@H]4O)c6ccc(c(c6)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
INCHIAUX=XFZJEEAOWLFHDH-UKWJTHFESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684085
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684085
SCANS=698
109.028603	40.0
125.024101	452.0
126.028	37.0
137.0242	91.0
151.039703	45.0
161.024399	167.0
165.018799	50.0
175.039993	48.0
177.017899	46.0
179.034103	32.0
203.070007	42.0
205.049301	45.0
229.0495	51.0
243.028702	76.0
245.044601	78.0
245.081497	344.0
246.085403	56.0
247.059204	31.0
255.028702	94.0
256.036804	69.0
257.045105	48.0
269.0448	35.0
273.039703	81.0
281.045593	51.0
283.024689	37.0
284.031494	30.0
285.039307	215.0
286.045197	62.0
287.053894	60.0
289.071808	999.0
290.075806	155.0
297.039795	42.0
299.055206	32.0
329.065308	38.0
339.087494	140.0
340.087708	31.0
381.097504	41.0
407.078094	692.0
408.081696	174.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684086
PEPMASS=577.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Procyanidin B1 - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(c(c3O2)[C@H]4c5c(cc(cc5O[C@@H]([C@@H]4O)c6ccc(c(c6)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
INCHIAUX=XFZJEEAOWLFHDH-UKWJTHFESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684086
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684086
SCANS=699
287.05481	24.0
289.071106	31.0
297.039795	1.0
407.076996	20.0
409.085388	1.0
422.059692	1.0
423.072601	34.0
424.075897	17.0
425.087891	120.0
426.092285	32.0
447.074188	1.0
451.104004	14.0
531.127502	1.0
574.108582	40.0
575.120117	227.0
576.125122	135.0
577.137207	999.0
578.141174	318.0
579.14447	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684087
PEPMASS=577.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Procyanidin B1 - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(c(c3O2)[C@H]4c5c(cc(cc5O[C@@H]([C@@H]4O)c6ccc(c(c6)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
INCHIAUX=XFZJEEAOWLFHDH-UKWJTHFESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684087
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684087
SCANS=700
124.048203	1.0
125.024002	196.0
126.028099	17.0
137.024094	27.0
161.024002	76.0
229.048904	11.0
243.030594	21.0
243.066696	12.0
245.045105	49.0
245.080994	85.0
246.086105	13.0
255.029297	19.0
256.035095	11.0
257.04361	10.0
269.044495	16.0
273.040009	52.0
274.04361	11.0
281.044586	15.0
283.023407	13.0
284.031403	10.0
285.0401	115.0
286.044403	45.0
287.054901	113.0
288.059509	23.0
289.072296	999.0
290.075989	155.0
291.080292	12.0
297.039001	14.0
299.054901	46.0
300.060486	12.0
313.033691	11.0
325.076904	1.0
327.0513	17.0
328.057709	17.0
329.066315	33.0
339.087006	46.0
340.089905	10.0
341.066101	10.0
381.099304	45.0
382.101593	13.0
405.06131	13.0
407.077911	638.0
408.082306	168.0
409.085602	22.0
423.071106	34.0
424.076813	18.0
425.087402	119.0
426.091492	34.0
449.088501	47.0
450.093109	20.0
451.101898	78.0
452.074707	15.0
452.108398	20.0
453.078613	12.0
471.107086	11.0
539.098389	31.0
540.102173	15.0
556.09613	14.0
557.103271	11.0
575.117188	17.0
576.121826	10.0
577.135803	26.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684088
PEPMASS=577.136
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Procyanidin B1 - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(c(c3O2)[C@H]4c5c(cc(cc5O[C@@H]([C@@H]4O)c6ccc(c(c6)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
INCHIAUX=XFZJEEAOWLFHDH-UKWJTHFESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684088
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684088
SCANS=701
125.024101	167.0
126.028297	10.0
161.024796	37.0
243.029205	12.0
245.0448	69.0
245.081802	23.0
246.0495	11.0
269.047089	11.0
273.040009	43.0
285.040192	130.0
286.045288	48.0
287.055695	311.0
288.060089	59.0
289.072113	991.0
290.076904	160.0
291.079712	10.0
297.039795	15.0
299.055908	98.0
300.060211	19.0
327.050293	12.0
328.054688	13.0
329.065796	35.0
331.081299	19.0
339.086914	15.0
381.09671	32.0
382.102203	10.0
405.059113	13.0
407.077789	733.0
408.081787	202.0
409.084991	29.0
410.097198	10.0
423.071503	139.0
424.076996	69.0
425.088593	964.0
426.092987	246.0
427.096313	31.0
447.070496	18.0
448.074493	12.0
449.087494	116.0
450.091003	48.0
451.103912	381.0
452.079102	36.0
452.107788	91.0
453.082214	30.0
467.100189	13.0
513.117615	11.0
533.14563	18.0
539.09729	46.0
540.103882	22.0
556.095886	35.0
557.106323	37.0
558.109314	17.0
559.123779	54.0
560.127686	13.0
574.108398	43.0
575.120483	295.0
576.123718	188.0
577.135986	999.0
578.141113	322.0
579.142883	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684089
PEPMASS=577.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Procyanidin B1 - 50eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(c(cc1[C@@H]2[C@H](Cc3c(cc(c(c3O2)[C@H]4c5c(cc(cc5O[C@@H]([C@@H]4O)c6ccc(c(c6)O)O)O)O)O)O)O)O)O
INCHI=InChI=1S/C30H26O12/c31-13-7-20(37)24-23(8-13)41-29(12-2-4-16(33)19(36)6-12)27(40)26(24)25-21(38)10-17(34)14-9-22(39)28(42-30(14)25)11-1-3-15(32)18(35)5-11/h1-8,10,22,26-29,31-40H,9H2/t22-,26+,27+,28+,29+/m0/s1
INCHIAUX=XFZJEEAOWLFHDH-UKWJTHFESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684089
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684089
SCANS=702
109.029602	172.0
121.0289	67.0
122.036797	38.0
123.044296	145.0
125.0242	999.0
126.028603	69.0
137.023605	308.0
138.028793	31.0
139.037704	41.0
147.0448	31.0
149.024094	114.0
150.029999	30.0
151.038895	256.0
159.045197	36.0
161.024002	316.0
161.061005	49.0
162.031601	78.0
163.002594	89.0
163.038895	57.0
164.010895	102.0
165.018097	148.0
167.033096	41.0
175.039597	174.0
177.018097	134.0
179.033997	93.0
187.039703	98.0
188.046005	37.0
189.053696	33.0
202.062698	41.0
203.033203	36.0
203.070206	150.0
205.013199	75.0
205.050507	141.0
215.034195	41.0
217.049896	64.0
221.082001	91.0
225.054306	40.0
227.033203	64.0
227.069199	83.0
228.041199	59.0
229.049896	145.0
230.056793	73.0
231.028503	69.0
240.040604	31.0
241.048996	69.0
243.030106	177.0
243.065399	33.0
244.034607	56.0
245.045105	126.0
245.081497	578.0
246.086502	97.0
247.061295	79.0
255.029099	314.0
255.063599	30.0
256.036499	272.0
257.044098	154.0
258.048615	39.0
259.059113	35.0
269.044006	90.0
270.049988	33.0
271.061188	73.0
273.039703	64.0
281.045197	136.0
282.050995	32.0
283.02301	100.0
283.057312	31.0
284.027893	76.0
285.040314	273.0
286.044312	88.0
287.053711	44.0
289.071686	567.0
290.078003	72.0
297.039307	79.0
298.044006	38.0
299.054504	31.0
307.059601	56.0
315.087585	43.0
321.077301	30.0
339.085602	133.0
340.091797	34.0
363.082611	47.0
389.065887	33.0
407.077301	394.0
408.081207	124.0
471.110291	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684090
PEPMASS=305.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Epigallocatechin - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
INCHIAUX=XMOCLSLCDHWDHP-IUODEOHRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684090
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684090
SCANS=703
125.023804	51.0
137.023804	39.0
139.039307	12.0
165.018906	44.0
166.023102	11.0
167.033203	11.0
179.034302	29.0
217.048599	11.0
219.065399	22.0
221.045303	16.0
231.065002	10.0
233.045502	13.0
235.061707	27.0
241.0495	20.0
257.045105	20.0
259.060089	40.0
260.064911	16.0
261.039886	13.0
261.076111	49.0
262.080414	15.0
274.048096	16.0
275.055908	80.0
276.060486	38.0
285.0401	60.0
286.044312	28.0
303.051208	237.0
304.056488	127.0
305.067291	999.0
306.072113	402.0
307.076508	38.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684091
PEPMASS=305.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Epigallocatechin - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
INCHIAUX=XMOCLSLCDHWDHP-IUODEOHRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684091
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684091
SCANS=704
109.029099	321.0
110.034401	34.0
111.045097	43.0
112.048401	12.0
119.051003	20.0
121.029198	105.0
122.035599	15.0
123.009102	128.0
123.044701	21.0
124.016502	122.0
125.024399	999.0
126.028999	108.0
131.048798	10.0
133.028793	21.0
133.066696	21.0
135.045303	44.0
137.024506	878.0
137.061996	11.0
138.029602	195.0
139.039597	271.0
140.044205	41.0
143.050293	11.0
145.030106	22.0
145.066193	14.0
147.044601	49.0
149.0242	74.0
149.059204	34.0
150.030106	31.0
151.0392	81.0
152.044296	13.0
153.018295	28.0
159.0448	31.0
160.054703	15.0
161.022705	50.0
161.059097	20.0
162.031494	21.0
163.039993	28.0
164.011002	93.0
164.047104	23.0
165.018707	269.0
165.056396	14.0
166.025604	65.0
167.035004	259.0
168.039093	41.0
171.044907	25.0
173.024399	20.0
173.059402	21.0
174.032303	26.0
175.039795	74.0
176.046005	38.0
177.019897	68.0
177.054199	55.0
178.028305	37.0
178.060806	19.0
179.035095	85.0
180.041397	16.0
181.050095	13.0
185.056702	13.0
186.064697	10.0
187.038803	29.0
188.046707	26.0
189.056	30.0
190.024902	16.0
190.059402	22.0
191.035202	48.0
191.068298	23.0
192.042603	15.0
193.049896	41.0
198.031296	13.0
199.039001	26.0
200.044495	12.0
201.021805	11.0
201.053894	30.0
203.033798	43.0
204.041901	36.0
205.047607	19.0
207.064896	16.0
211.037201	11.0
212.0448	14.0
213.054398	18.0
215.0327	23.0
215.068802	10.0
216.041702	18.0
217.048294	40.0
218.056107	37.0
219.030197	10.0
219.065399	126.0
220.070999	46.0
221.045303	40.0
222.047302	15.0
227.033707	10.0
228.041504	14.0
229.049393	43.0
230.055893	20.0
232.034302	11.0
233.045303	17.0
234.048096	12.0
235.060593	24.0
237.077103	44.0
238.082901	17.0
239.037003	13.0
241.0495	15.0
242.022903	15.0
243.028595	31.0
243.065598	11.0
246.0522	10.0
257.0466	38.0
258.051697	17.0
259.022888	10.0
261.077087	10.0
274.049103	16.0
275.052795	24.0
285.03891	18.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684092
PEPMASS=305.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Epigallocatechin - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1c(cc(c(c1O)O)O)[C@@H]2[C@@H](Cc3c(cc(cc3O2)O)O)O
INCHI=InChI=1S/C15H14O7/c16-7-3-9(17)8-5-12(20)15(22-13(8)4-7)6-1-10(18)14(21)11(19)2-6/h1-4,12,15-21H,5H2/t12-,15-/m1/s1
INCHIAUX=XMOCLSLCDHWDHP-IUODEOHRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684092
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684092
SCANS=705
109.029503	104.0
110.035103	25.0
111.045502	37.0
121.028503	37.0
123.008003	51.0
123.045998	13.0
124.015999	40.0
125.024597	999.0
126.0299	140.0
133.027298	10.0
135.044205	19.0
137.024597	692.0
138.030304	138.0
139.039795	270.0
140.044601	33.0
149.023605	55.0
149.058899	11.0
150.031998	36.0
151.039597	69.0
152.045197	16.0
153.0177	18.0
159.044098	24.0
161.023895	32.0
161.059402	11.0
162.031998	12.0
163.039993	14.0
164.010895	65.0
165.019104	488.0
166.024597	108.0
167.034897	304.0
168.0392	41.0
171.043793	13.0
173.024307	10.0
173.058807	21.0
174.030701	15.0
175.038895	48.0
176.044403	23.0
177.018799	121.0
177.055603	55.0
178.025406	45.0
179.034393	270.0
180.0401	63.0
181.049896	18.0
185.059601	13.0
187.039505	13.0
188.044693	15.0
189.054092	45.0
190.060699	11.0
191.035095	64.0
191.070404	35.0
192.041901	10.0
192.076004	11.0
193.050003	40.0
199.0392	29.0
201.056503	22.0
203.033203	56.0
203.068695	13.0
204.041595	48.0
205.048996	17.0
207.066101	55.0
208.071899	19.0
213.055603	29.0
214.061905	11.0
215.0345	32.0
215.069504	21.0
216.043198	16.0
217.050598	85.0
218.056396	50.0
219.0298	14.0
219.065598	284.0
220.070496	95.0
221.044998	184.0
222.0495	51.0
227.034393	13.0
228.041	13.0
229.048706	32.0
230.057098	23.0
231.066193	60.0
232.072693	25.0
233.044006	67.0
233.079498	26.0
234.052795	23.0
234.089294	11.0
235.060806	82.0
236.064407	28.0
237.075806	87.0
238.082596	25.0
239.031998	19.0
241.050095	60.0
242.020493	13.0
242.056396	30.0
243.028503	47.0
243.065002	56.0
244.033905	16.0
244.070404	19.0
245.009003	10.0
245.044006	23.0
246.050003	16.0
247.025894	13.0
256.037415	14.0
257.045593	102.0
258.05069	47.0
259.023712	22.0
259.060699	40.0
260.03009	16.0
260.065887	13.0
261.041687	21.0
261.076904	148.0
262.081909	61.0
263.056702	27.0
264.057709	10.0
267.029602	15.0
269.042786	13.0
274.048096	104.0
275.055115	111.0
276.061096	53.0
277.067413	12.0
285.039886	82.0
286.046906	43.0
287.054901	29.0
288.057312	12.0
303.050812	47.0
304.055511	32.0
305.066589	409.0
306.071411	179.0
307.07431	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684095
PEPMASS=287.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Dihydrokaempferol - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1C2C(C(=O)c3c(cc(cc3O2)O)O)O)O
INCHI=InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H
INCHIAUX=PADQINQHPQKXNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684095
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684095
SCANS=708
125.026199	34.0
126.0289	2.0
151.005402	6.0
152.012207	2.0
179.000305	6.0
180.008301	7.0
181.014603	1.0
199.078201	2.0
201.057602	7.0
215.072403	2.0
219.068298	2.0
241.052994	1.0
243.069595	72.0
244.072296	8.0
259.065094	543.0
259.0914	1.0
259.574188	3.0
260.067993	56.0
261.069305	5.0
269.048492	13.0
270.051605	2.0
287.030914	3.0
287.060486	999.0
287.094696	2.0
287.360413	6.0
287.571411	6.0
287.5961	14.0
288.06369	148.0
289.064606	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684096
PEPMASS=287.058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Dihydrokaempferol - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1C2C(C(=O)c3c(cc(cc3O2)O)O)O)O
INCHI=InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H
INCHIAUX=PADQINQHPQKXNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684096
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684096
SCANS=709
109.028999	6.0
124.0159	6.0
125.024597	722.0
126.027603	31.0
133.029205	12.0
135.0448	7.0
151.003906	85.0
152.011398	87.0
153.018494	26.0
156.057602	6.0
157.065399	11.0
159.044601	9.0
173.060394	19.0
177.056107	84.0
178.058701	7.0
178.998596	29.0
180.006393	44.0
181.012405	7.0
199.076202	29.0
201.056198	85.0
202.058899	9.0
203.034897	15.0
215.071594	48.0
216.0746	6.0
219.066696	39.0
225.055801	11.0
241.051193	27.0
243.067398	213.0
244.070099	27.0
245.045807	9.0
259.062592	999.0
260.065613	115.0
261.066711	9.0
269.046204	56.0
270.049103	8.0
287.057587	233.0
288.060303	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684097
PEPMASS=287.059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Dihydrokaempferol - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=c1cc(ccc1C2C(C(=O)c3c(cc(cc3O2)O)O)O)O
INCHI=InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H
INCHIAUX=PADQINQHPQKXNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684097
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684097
SCANS=710
107.014999	23.0
109.030701	12.0
121.030998	17.0
124.018097	52.0
125.026497	999.0
126.029297	45.0
130.043594	14.0
131.051804	44.0
133.031204	49.0
134.038406	27.0
135.0466	38.0
137.025803	11.0
149.062195	17.0
151.005905	195.0
152.013504	187.0
153.020599	64.0
156.059692	17.0
157.067307	27.0
158.039001	10.0
159.046799	28.0
165.020798	13.0
172.054794	21.0
173.063095	78.0
175.041901	17.0
176.013397	11.0
177.058395	418.0
178.061096	33.0
179.000504	20.0
180.007797	12.0
197.062698	15.0
199.041901	10.0
199.078598	12.0
200.049301	10.0
201.058304	79.0
203.037094	16.0
213.058395	38.0
215.073807	51.0
219.0681	17.0
225.058304	20.0
241.053406	57.0
243.068604	31.0
259.064606	140.0
260.067108	19.0
269.048615	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684098
PEPMASS=283.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Oroxylin A - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1c(cc2c(c1O)c(=O)cc(o2)c3ccccc3)O
INCHI=InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3
INCHIAUX=LKOJGSWUMISDOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684098
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684098
SCANS=711
239.035294	40.0
267.028809	96.0
268.036987	999.0
269.039886	124.0
283.059692	49.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684102
PEPMASS=283.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Oroxylin A - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1c(cc2c(c1O)c(=O)cc(o2)c3ccccc3)O
INCHI=InChI=1S/C16H12O5/c1-20-16-11(18)8-13-14(15(16)19)10(17)7-12(21-13)9-5-3-2-4-6-9/h2-8,18-19H,1H3
INCHIAUX=LKOJGSWUMISDOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684102
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684102
SCANS=715
267.028687	122.0
268.036804	499.0
269.03949	58.0
282.051605	26.0
283.060394	999.0
284.063293	143.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684104
PEPMASS=193.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=3-Hydroxy-4-methoxycinnamic acid (isoferulic acid) - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=COc1ccc(cc1O)/C=C/C(=O)O
INCHI=InChI=1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+
INCHIAUX=QURCVMIEKCOAJU-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684104
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684104
SCANS=717
134.037399	403.0
135.040497	28.0
137.024506	57.0
149.057907	29.0
178.027496	999.0
179.030594	72.0
193.050903	422.0
194.053497	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684108
PEPMASS=277.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=y-Linolenic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
INCHI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
INCHIAUX=VZCCETWTMQHEPK-QNEBEIHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684108
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684108
SCANS=721
259.206604	25.0
277.217987	999.0
278.221008	160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684109
PEPMASS=277.219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=y-Linolenic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O
INCHI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,12-13H,2-5,8,11,14-17H2,1H3,(H,19,20)/b7-6-,10-9-,13-12-
INCHIAUX=VZCCETWTMQHEPK-QNEBEIHSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684109
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684109
SCANS=722
259.205292	214.0
277.218811	999.0
278.218811	169.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684111
PEPMASS=303.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Arachidonic acid - 10eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
INCHI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
INCHIAUX=YZXBAPSDXZZRGB-DOFZRALJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684111
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684111
SCANS=724
259.243103	31.0
303.233398	999.0
304.236786	206.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684112
PEPMASS=303.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Arachidonic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
INCHI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
INCHIAUX=YZXBAPSDXZZRGB-DOFZRALJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684112
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684112
SCANS=725
259.243103	81.0
260.246002	21.0
303.23349	999.0
304.236511	221.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684113
PEPMASS=303.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Arachidonic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
INCHI=InChI=1S/C20H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22)/b7-6-,10-9-,13-12-,16-15-
INCHIAUX=YZXBAPSDXZZRGB-DOFZRALJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684113
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684113
SCANS=726
177.163803	82.0
231.2108	339.0
232.212799	78.0
259.241608	136.0
285.218201	66.0
303.232605	999.0
304.235596	275.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684116
PEPMASS=279.233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Linoelaidic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCC/C=C/C/C=C/CCCCCCCC(=O)O
INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b7-6+,10-9+
INCHIAUX=OYHQOLUKZRVURQ-AVQMFFATSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684116
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684116
SCANS=729
279.232605	999.0
280.234589	165.0
873.014282	66.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684124
PEPMASS=281.248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Trans-Vaccenic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCC/C=C/CCCCCCCCCC(=O)O
INCHI=InChI=1S/C18H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-8H,2-6,9-17H2,1H3,(H,19,20)/b8-7+
INCHIAUX=UWHZIFQPPBDJPM-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684124
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684124
SCANS=737
263.236115	23.0
281.248108	999.0
282.252014	166.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684127
PEPMASS=279.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=10E, 12Z-Linoleic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCC/C=C\C=C\CCCCCCCC(=O)O
INCHI=InChI=1S/C18H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h7-10H,2-6,11-17H2,1H3,(H,19,20)/b8-7-,10-9+
INCHIAUX=JBYXPOFIGCOSSB-UQGDGPGGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684127
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684127
SCANS=740
279.233612	999.0
280.236786	208.0
894.495789	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684133
PEPMASS=253.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=9-Trans-Palmitelaidic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCCC/C=C/CCCCCCCC(=O)O
INCHI=InChI=1S/C16H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18/h7-8H,2-6,9-15H2,1H3,(H,17,18)/b8-7+
INCHIAUX=SECPZKHBENQXJG-BQYQJAHWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684133
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684133
SCANS=746
253.216705	999.0
713.318726	161.0
856.486389	158.0
1022.320618	189.0
1115.572021	206.0
1119.539307	171.0
1128.102661	166.0
1195.547485	150.0
1242.597046	176.0
1450.049561	161.0
1486.574097	163.0
1489.728394	168.0
1489.784302	168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684135
PEPMASS=277.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pinolenic acid - 20eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O
INCHI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-
INCHIAUX=HXQHFNIKBKZGRP-URPRIDOGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684135
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684135
SCANS=748
259.206909	21.0
277.218109	999.0
278.221313	169.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00004684136
PEPMASS=277.218
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-impact HD
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=SUMNER
NAME=Pinolenic acid - 30eV [M-H]-
PI=Sumner
DATACOLLECTOR=Sumner
SMILES=CCCCC/C=C\C/C=C\CC/C=C\CCCC(=O)O
INCHI=InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h6-7,9-10,13-14H,2-5,8,11-12,15-17H2,1H3,(H,19,20)/b7-6-,10-9-,14-13-
INCHIAUX=HXQHFNIKBKZGRP-URPRIDOGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00004684136
USI=mzspec:GNPS:SUMNER:accession:CCMSLIB00004684136
SCANS=749
277.218109	999.0
278.215698	200.0
435.393707	184.0
END IONS