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110.097	8.0
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519.0	9.0
557.0	100.0
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INCHI=N/A
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PUBMED=18774147
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SPECTRUMID=CCMSLIB00000210689
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SPECTRUMID=CCMSLIB00000210691
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000210691
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625.140015	100.0
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611.122009	100.0
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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INCHI=N/A
INCHIAUX=N/A
PUBMED=18774147
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LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000210699
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000210699
SCANS=994
285.04129	100.0
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317.065308	100.0
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BEGIN IONS
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=CCMSLIB00000210703
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000210703
SCANS=996
163.042007	100.0
325.094391	100.0
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BEGIN IONS
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SEQ=*..*
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INCHI=N/A
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SPECTRUMID=CCMSLIB00000210706
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000210706
SCANS=998
287.054993	100.0
463.082794	100.0
595.133972	100.0
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BEGIN IONS
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FILENAME=spectra_from_json.mgf
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INCHI=N/A
INCHIAUX=N/A
PUBMED=18774147
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SCANS=999
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=18774147
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SPECTRUMID=CCMSLIB00000210712
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SCANS=1001
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INCHI=N/A
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SCANS=1003
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BEGIN IONS
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INCHI=N/A
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SCANS=1007
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FILENAME=spectra_from_json.mgf
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INCHI=N/A
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SPECTRUMID=CCMSLIB00000210726
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000210726
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BEGIN IONS
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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INCHI=N/A
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SPECTRUMID=CCMSLIB00000210728
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000210728
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BEGIN IONS
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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BEGIN IONS
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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INCHI=N/A
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SCANS=1011
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FILENAME=spectra_from_json.mgf
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INCHI=N/A
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SPECTRUMID=CCMSLIB00000210733
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000210733
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FILENAME=spectra_from_json.mgf
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INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=CCMSLIB00000210735
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FILENAME=spectra_from_json.mgf
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FILENAME=spectra_from_json.mgf
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SPECTRUMID=CCMSLIB00000210741
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FILENAME=spectra_from_json.mgf
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IONMODE=Positive
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INCHI=N/A
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SPECTRUMID=CCMSLIB00000210743
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BEGIN IONS
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=18534641
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SPECTRUMID=CCMSLIB00000210745
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000210745
SCANS=1018
156.112595	100.0
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241.202698	95.0
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SPECTRUMID=CCMSLIB00000211683
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299.0	100.0
503.0	5.0
547.0	100.0
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INCHIAUX=N/A
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287.0	100.0
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563.0	100.0
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INCHI=N/A
INCHIAUX=N/A
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SPECTRUMID=CCMSLIB00000211715
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465.0	14.0
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INCHI=N/A
INCHIAUX=N/A
PUBMED=N/A
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SPECTRUMID=CCMSLIB00000211723
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=ReSpect
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INCHI=N/A
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409.0	100.0
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697.0	100.0
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=ReSpect
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INCHI=N/A
INCHIAUX=N/A
PUBMED=19143537
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SPECTRUMID=CCMSLIB00000211735
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211735
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247.0	100.0
291.0	100.0
301.0	100.0
409.0	100.0
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19143537
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211745
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211745
SCANS=1524
303.0	100.0
417.0	100.0
435.0	100.0
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BEGIN IONS
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19143537
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211755
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211755
SCANS=1529
165.0	100.0
229.0	100.0
247.0	100.0
257.0	100.0
285.0	100.0
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BEGIN IONS
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SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018092 Sinapoylcholine dimer-isomer [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211769
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211769
SCANS=1536
91.0541	17.0
92.5494	6.0
119.049599	17.0
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148.0439	3.0
175.039993	22.0
207.066605	14.0
251.089996	100.0
252.091599	8.0
310.158813	28.0
310.664093	7.0
332.125793	19.0
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BEGIN IONS
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MSLEVEL=2
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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PI=Putative ReSpect Match
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INCHI=N/A
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SPECTRUMID=CCMSLIB00000211771
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211771
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111.0168	6.0
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207.067093	15.0
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251.094894	100.0
310.170685	18.0
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BEGIN IONS
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MSLEVEL=2
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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INCHI=N/A
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SPECTRUMID=CCMSLIB00000211773
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211773
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147.044006	13.0
164.046997	3.0
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BEGIN IONS
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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PI=Putative ReSpect Match
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INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00000211775
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211775
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207.064194	9.0
251.089798	100.0
447.164703	8.0
506.235504	50.0
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BEGIN IONS
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018096 Guaiasylglycerol-beta-feruloyllcholine ether 4'-O-hexoside|FC(4-O-b)G 4'-O-hexoside [M+H]+
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INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211777
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211777
SCANS=1540
145.030106	6.0
177.052704	12.0
221.079407	100.0
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638.278381	68.0
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BEGIN IONS
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018097 Guaiasylglycerol-beta-sinapoylcholine ether 4'-O-hexoside,|SC(4-O-b)G 4'-O-hexoside, [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00000211779
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211779
SCANS=1541
175.043396	4.0
207.056793	3.0
251.086899	63.0
609.216187	14.0
668.294922	100.0
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BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018098 Guaiasylglycerol-beta-feruloyllcholine ether|FC(4-O-b)G [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211781
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211781
SCANS=1542
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145.028198	21.0
177.053207	23.0
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476.226501	60.0
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SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
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PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00000211783
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211783
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291.091492	4.0
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305.114899	5.0
309.11731	5.0
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349.104004	5.0
366.114807	4.0
369.142609	29.0
381.135895	77.0
399.142609	76.0
416.767487	4.0
458.210785	100.0
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MSLEVEL=2
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SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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INCHI=N/A
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SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211785
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211785
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399.14209	5.0
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543.184082	17.0
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620.270386	100.0
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FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=ReSpect
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INCHIAUX=BAPAICNRGIBFJT-UHFFFAOYSA-O
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SPECTRUMID=CCMSLIB00000211787
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211787
SCANS=1545
65.039803	5.0
93.033699	11.0
121.027702	78.0
165.054901	100.0
224.127502	15.0
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MSLEVEL=2
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COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
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PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211789
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211789
SCANS=1546
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107.048798	92.0
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193.086594	5.0
355.141113	4.0
414.0289	3.0
414.208801	100.0
415.21701	3.0
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BEGIN IONS
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MSLEVEL=2
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SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211791
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211791
SCANS=1547
121.030197	26.0
165.052399	100.0
260.805206	7.0
344.81189	7.0
386.173889	34.0
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BEGIN IONS
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018104 4-Hexosyloxycinnamoylcholine-isomer [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00000211793
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211793
SCANS=1548
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147.044601	73.0
191.067307	100.0
192.067993	7.0
353.131287	4.0
412.20401	52.0
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018105 Syringoylcholine 4-O-hexoside|3,5-Dimethoxy-4-hexosyloxybenzoylcholine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211795
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211795
SCANS=1549
153.058594	6.0
181.050598	47.0
225.075806	100.0
284.149292	4.0
446.204712	40.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211797
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018106 Vanilloylcholine 4-O-hexoside|4-Hexosyloxy-3-methoxybenzoylcholine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211797
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211797
SCANS=1550
151.041504	44.0
195.064499	100.0
254.103302	11.0
416.197388	18.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018107 Vanilloylcholine(4-O-b)G|4-[2-Hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-hydroxymethylethoxy]-3-methoxybenzoylcholine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211799
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211799
SCANS=1551
123.042297	3.0
151.038101	39.0
195.065094	100.0
391.138794	14.0
450.2099	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211801
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018108 Hydroxyferuloylcholine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211801
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211801
SCANS=1552
94.042297	3.0
105.033798	11.0
122.036697	4.0
133.027695	49.0
150.031097	4.0
161.023193	29.0
165.054794	3.0
193.049698	18.0
222.050705	3.0
237.072998	100.0
296.146301	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211803
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018109 Nicotinoylcholine [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CCOC(=O)C1=CN=CC=C1
INCHI=InChI=1S/C11H17N2O2/c1-13(2,3)7-8-15-11(14)10-5-4-6-12-9-10/h4-6,9H,7-8H2,1-3H3/q+1
INCHIAUX=ZMPGJEYFRZCHQC-UHFFFAOYSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211803
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211803
SCANS=1553
78.038597	21.0
106.026901	68.0
150.054596	100.0
167.926102	5.0
190.9272	5.0
209.125107	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211805
PEPMASS=505.193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018110 Unknown PCE#1 [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211805
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211805
SCANS=1554
123.031303	3.0
151.020493	14.0
178.055496	5.0
179.014893	10.0
195.011505	3.0
207.007401	5.0
211.043793	9.0
223.022293	7.0
237.019806	5.0
239.036499	5.0
251.031494	3.0
283.064789	100.0
445.112396	35.0
504.184692	64.0
505.193207	3.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211807
PEPMASS=310.147
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018111 Sinapoylcholine|Sinapine [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CCOC(=O)/C=C/c1cc(c(c(c1)OC)O)OC
INCHI=InChI=1S/C16H23NO5/c1-17(2,3)8-9-22-15(18)7-6-12-10-13(20-4)16(19)14(11-12)21-5/h6-7,10-11H,8-9H2,1-5H3/p+1
INCHIAUX=HUJXHFRXWWGYQH-UHFFFAOYSA-O
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211807
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211807
SCANS=1555
65.039101	3.0
89.038597	4.0
91.052696	43.0
101.038696	3.0
107.049202	3.0
115.054298	4.0
117.033501	3.0
118.041	5.0
119.047401	46.0
129.033707	9.0
132.020203	5.0
134.036102	4.0
135.044296	4.0
136.051895	3.0
147.042297	38.0
149.0233	6.0
151.038498	3.0
162.0298	3.0
163.039001	6.0
164.046204	7.0
175.035004	51.0
179.069702	4.0
207.061707	31.0
236.067596	4.0
251.076096	100.0
251.552597	3.0
252.093704	5.0
310.147186	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211808
PEPMASS=472.215
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018112 Sinapoylcholine 4-O-hexoside|4-Hexosyloxy-3,5-dimethoxy-cinnamoylcholine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211808
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211808
SCANS=1556
119.048103	5.0
147.042007	6.0
175.041107	17.0
207.065308	13.0
251.090897	100.0
252.095505	3.0
472.215393	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211810
PEPMASS=737.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018113 Sinapoylmalate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211810
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211810
SCANS=1557
175.041702	6.0
207.070694	10.0
262.98819	4.0
281.001495	14.0
335.00769	11.0
353.020203	4.0
397.007111	52.0
415.02179	6.0
487.061615	8.0
513.023621	9.0
603.072327	30.0
621.084106	3.0
737.09668	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211812
PEPMASS=207.137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018114 Sinapoylmalate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211812
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211812
SCANS=1558
65.026802	13.0
67.046898	34.0
77.025497	8.0
89.031197	11.0
89.055397	13.0
90.039803	9.0
91.049698	75.0
95.0821	75.0
105.067902	8.0
107.081596	14.0
119.0467	75.0
119.082397	18.0
121.101997	16.0
123.079697	31.0
129.035797	13.0
147.041107	52.0
147.115005	13.0
149.0186	16.0
149.093796	21.0
151.0746	11.0
161.131104	8.0
165.126099	11.0
174.029495	9.0
175.0392	100.0
189.132797	13.0
207.067993	88.0
207.136703	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211814
PEPMASS=808.302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018115 Feruloyl-containing metabolites [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211814
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211814
SCANS=1559
137.060394	3.0
145.028702	7.0
149.060898	3.0
161.057404	3.0
175.035507	5.0
177.053802	73.0
179.069504	6.0
201.055603	12.0
321.09729	3.0
325.110291	17.0
337.101196	6.0
339.109009	5.0
355.115997	23.0
373.135498	4.0
487.161713	33.0
499.150513	4.0
517.169617	54.0
535.180176	100.0
571.191223	3.0
601.183899	3.0
808.302185	18.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211817
PEPMASS=258.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018116 sn-Glycero-3-phosphocholine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CCOP(=O)([O-])OC[C@@H](CO)O
INCHI=InChI=1S/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/t8-/m1/s1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211817
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211817
SCANS=1560
86.095901	20.0
98.984497	7.0
104.106598	100.0
125.0	28.0
166.061401	3.0
184.075195	8.0
258.109985	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211821
PEPMASS=520.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018118 7-Methylthio-n-heptyl glucosinolate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211821
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211821
SCANS=1562
99.506302	30.0
278.019012	100.0
520.062622	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211823
PEPMASS=548.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018119 8-Methylthio-n-octyl glucosinolate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211823
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211823
SCANS=1563
173.065399	3.0
229.051895	16.0
230.999207	11.0
258.989685	6.0
286.98941	6.0
342.978088	100.0
360.989502	22.0
384.006012	32.0
417.018005	4.0
530.065002	90.0
548.074402	8.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211836
PEPMASS=234.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018126 1-Isothiocyanato-8-(methylsulfinyl)-octane [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CS(=O)CCCCCCCCN=C=S
INCHI=InChI=1S/C10H19NOS2/c1-14(12)9-7-5-3-2-4-6-8-11-10-13/h2-9H2,1H3
INCHIAUX=BCRXKWOQVFKZAG-UHFFFAOYSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211836
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211836
SCANS=1570
69.068604	38.0
99.508003	50.0
102.027397	16.0
111.021698	16.0
112.014702	22.0
114.040802	27.0
126.129097	22.0
137.121094	16.0
170.104004	44.0
234.100006	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211844
PEPMASS=178.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018130 Sulforaphan [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CS(=O)CCCCN=C=S
INCHI=InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
INCHIAUX=SUVMJBTUFCVSAD-UHFFFAOYSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211844
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211844
SCANS=1574
55.055901	4.0
71.991302	59.0
114.036797	100.0
119.052498	13.0
178.033798	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211846
PEPMASS=355.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018131 Scopolin|7-beta-glucosylscopoletin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=C(C=C2C(=C1)C=CC(=O)O2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
INCHI=InChI=1S/C16H18O9/c1-22-9-4-7-2-3-12(18)23-8(7)5-10(9)24-16-15(21)14(20)13(19)11(6-17)25-16/h2-5,11,13-17,19-21H,6H2,1H3/t11-,13-,14+,15-,16-/m1/s1
INCHIAUX=SGTCGCCQZOUMJJ-YMILTQATSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211846
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211846
SCANS=1575
94.048599	4.0
133.033096	13.0
137.0634	9.0
149.057404	4.0
178.026505	21.0
193.052307	100.0
272.779785	4.0
325.1026	4.0
355.105011	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211848
PEPMASS=441.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018132 Malonylscopolin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211848
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211848
SCANS=1576
133.028793	11.0
178.025696	7.0
193.049103	100.0
441.10321	4.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211850
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018133 Deoxyhexosylscopolin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211850
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211850
SCANS=1577
71.049896	4.0
133.029495	5.0
178.026596	3.0
193.049301	100.0
355.1026	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211852
PEPMASS=609.179
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018134 Isorhamnetin-3,7-dirhamnoside [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211852
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211852
SCANS=1578
71.046097	6.0
85.025002	10.0
129.052704	5.0
302.044586	4.0
317.06189	100.0
318.067108	5.0
463.118805	92.0
464.121185	4.0
609.179077	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211854
PEPMASS=595.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
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SOURCE_INSTRUMENT=ESI-Q-TOF
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SEQ=*..*
IONMODE=Positive
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DATACOLLECTOR=ReSpect
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INCHI=N/A
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SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211953
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211953
SCANS=1629
133.023605	5.0
147.039795	3.0
161.0168	9.0
175.036606	11.0
193.046204	22.0
207.061798	25.0
250.102798	31.0
278.128113	4.0
321.168488	7.0
323.045685	3.0
335.054688	3.0
338.201508	8.0
349.058014	3.0
352.219208	9.0
375.078613	4.0
377.09729	4.0
390.106903	3.0
406.120697	8.0
407.139008	3.0
408.125488	3.0
515.091614	4.0
526.250488	19.0
527.24762	5.0
530.268127	3.0
544.260193	100.0
545.267212	17.0
598.169922	10.0
599.172729	5.0
600.176697	20.0
601.189026	7.0
734.293274	7.0
735.303406	4.0
736.29718	34.0
737.302124	11.0
763.253113	7.0
763.75769	10.0
764.250488	68.0
764.744507	28.0
765.242371	6.0
790.210388	9.0
791.216919	4.0
792.217529	76.0
793.215881	16.0
794.211182	5.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211957
PEPMASS=132.101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018187 Isoleucine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
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INCHI=InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
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SUBMITUSER=mwang87
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SPECTRUMID=CCMSLIB00000211957
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211957
SCANS=1631
69.070396	14.0
86.094803	100.0
99.510597	3.0
115.964699	6.0
132.101395	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211961
PEPMASS=150.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018189 Methionine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CSCC[C@@H](C(=O)O)N
INCHI=InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1
INCHIAUX=FFEARJCKVFRZRR-BYPYZUCNSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211961
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211961
SCANS=1633
56.0504	31.0
61.012798	21.0
74.017799	6.0
74.0308	6.0
74.062302	14.0
87.027496	14.0
102.055702	38.0
104.051804	100.0
104.9571	6.0
133.036194	70.0
150.055695	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211963
PEPMASS=166.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018190 Phenylalanine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1
INCHIAUX=COLNVLDHVKWLRT-QMMMGPOBSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211963
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211963
SCANS=1634
77.030998	7.0
91.048798	3.0
93.065598	3.0
103.050797	23.0
120.077904	100.0
166.086807	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211965
PEPMASS=205.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018191 Tryptophan [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)O)N
INCHI=InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211965
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211965
SCANS=1635
91.0495	16.0
115.052299	23.0
116.057999	5.0
117.058197	18.0
118.064301	58.0
130.065506	13.0
132.079803	13.0
142.065308	13.0
143.073807	18.0
144.081802	21.0
146.060196	83.0
159.090195	10.0
170.063095	8.0
188.073105	100.0
205.099304	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211967
PEPMASS=182.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018192 Tyrosine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C[C@@H](C(=O)O)N)O
INCHI=InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211967
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211967
SCANS=1636
77.0336	14.0
91.0504	79.0
95.044701	14.0
107.046097	8.0
119.047203	38.0
123.042999	40.0
136.076294	100.0
147.045807	22.0
165.054199	59.0
182.0811	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211969
PEPMASS=298.091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018193 5'-Deoxy-5'-Methylthioadenosine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
INCHI=InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211969
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211969
SCANS=1637
73.037903	7.0
119.027397	10.0
136.061707	100.0
216.829697	8.0
248.992706	10.0
249.985703	11.0
256.852203	8.0
265.023987	7.0
266.034607	7.0
281.056396	8.0
282.051788	24.0
298.090607	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211971
PEPMASS=268.107
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018194 Adenosine|9-b-D-Ribofuranosyladenine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N
INCHI=InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211971
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211971
SCANS=1638
119.033699	15.0
136.061401	100.0
268.106506	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211975
PEPMASS=613.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018196 Glucosidetathione(oxidized form) [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211975
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211975
SCANS=1640
177.031693	18.0
179.0495	11.0
185.037094	18.0
211.012405	9.0
231.035797	51.0
235.023407	12.0
355.072815	31.0
484.094391	29.0
613.160583	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211978
PEPMASS=308.094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018197 Glucosidetathione(reduced form)|GSH [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(=O)N[C@@H](CS)C(=O)NCC(=O)O)[C@@H](C(=O)O)N
INCHI=InChI=1S/C10H17N3O6S/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t5-,6-/m0/s1
INCHIAUX=RWSXRVCMGQZWBV-WDSKDSINSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211978
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211978
SCANS=1641
58.9865	4.0
76.014198	100.0
84.036797	58.0
86.9842	3.0
114.034599	3.0
116.014702	28.0
130.047501	21.0
142.033005	17.0
144.011505	18.0
162.0233	58.0
170.029999	4.0
179.049301	75.0
187.052094	4.0
233.058899	22.0
291.063812	4.0
308.093506	60.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211979
PEPMASS=124.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018198 Isonicotinic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CN=CC=C1C(=O)O
INCHI=InChI=1S/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211979
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211979
SCANS=1642
78.033997	19.0
80.048698	23.0
106.027199	5.0
124.0382	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211983
PEPMASS=220.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018200 Pantothenic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O
INCHI=InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211983
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211983
SCANS=1644
67.049103	4.0
69.064102	7.0
70.023399	6.0
85.057602	6.0
90.048103	92.0
95.043999	7.0
98.019897	16.0
103.0681	12.0
116.027397	17.0
124.069099	20.0
137.951294	3.0
142.0811	8.0
156.085098	3.0
160.087799	3.0
166.073807	3.0
174.104904	3.0
184.085602	31.0
202.098099	47.0
220.108093	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211985
PEPMASS=165.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018201 p-Coumaric acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1/C=C/C(=O)O)O
INCHI=InChI=1S/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211985
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211985
SCANS=1645
77.036499	3.0
91.055702	33.0
119.051399	51.0
147.045303	100.0
165.048798	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211987
PEPMASS=138.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018202 Trigonelline [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+]1=CC=CC(=C1)C(=O)[O-]
INCHI=InChI=1S/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
INCHIAUX=WWNNZCOKKKDOPX-UHFFFAOYSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211987
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211987
SCANS=1646
78.028	5.0
92.0439	10.0
94.0616	8.0
138.049393	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211991
PEPMASS=202.126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018204 9-(Methylsulfinyl)nonanenitrile [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CS(=O)CCCCCCCCC#N
INCHI=InChI=1S/C10H19NOS/c1-13(12)10-8-6-4-2-3-5-7-9-11/h2-8,10H2,1H3
INCHIAUX=XGRYRNQISNOEGY-UHFFFAOYSA-N
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211991
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211991
SCANS=1648
77.0373	3.0
79.054802	11.0
81.072304	3.0
82.066704	9.0
93.070396	28.0
95.0867	8.0
96.082901	14.0
121.102898	4.0
138.126907	30.0
202.126404	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000211993
PEPMASS=191.109
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Q-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018205 8-(Methylsulfinyl)octanenitrile [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=20023150
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000211993
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000211993
SCANS=1649
65.0047	3.0
67.054604	12.0
79.055801	36.0
81.071297	14.0
82.067001	15.0
83.0634	7.0
83.084602	7.0
88.035896	4.0
91.054001	5.0
95.074898	5.0
96.079803	4.0
97.099297	3.0
97.972504	4.0
100.957199	16.0
101.966698	16.0
102.951698	7.0
103.958801	4.0
105.0728	4.0
107.084297	17.0
109.098602	4.0
115.054802	4.0
124.113098	36.0
125.120102	4.0
128.038605	3.0
128.063095	4.0
129.073196	5.0
129.901093	3.0
131.051193	5.0
132.051498	5.0
144.0466	5.0
145.931396	4.0
145.958099	5.0
146.8983	7.0
148.895493	4.0
153.109802	3.0
157.076904	4.0
159.075302	4.0
187.100693	4.0
187.150208	4.0
188.112503	100.0
189.114395	22.0
189.929398	4.0
190.111801	12.0
191.108704	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212074
PEPMASS=354.8
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-QqQ
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018548 5-Caffeoylquinic acids|Cyclohexanecarboxylic acid, 3-[[(2E)-3-(3,4-dihydroxyphenyl)-1-oxo-2-propen-1-yl]oxy]-1,4,5-trihydroxy-, (1R,3R,4S,5R)- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19127547
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212074
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212074
SCANS=1690
116.699997	7.0
134.800003	21.0
144.800003	25.0
162.800003	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212077
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SCANS=1711
162.800003	13.0
176.899994	100.0
512.700012	16.0
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144.800003	32.0
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176.899994	100.0
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SCANS=1713
162.800003	40.0
176.899994	100.0
512.700012	21.0
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SPECTRUMID=CCMSLIB00000212120
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212120
SCANS=1714
144.899994	25.0
162.800003	67.0
176.899994	100.0
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SCANS=1715
146.800003	100.0
162.800003	51.0
482.700012	63.0
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SCANS=1717
146.800003	100.0
162.800003	47.0
482.600006	61.0
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146.800003	100.0
162.899994	53.0
482.899994	17.0
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118.5	19.0
146.899994	100.0
162.899994	76.0
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146.800003	62.0
162.899994	100.0
482.700012	26.0
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118.699997	13.0
147.0	54.0
162.800003	100.0
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176.899994	27.0
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190.800003	100.0
540.900024	20.0
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204.899994	20.0
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134.800003	19.0
144.800003	28.0
162.899994	100.0
187.899994	13.0
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-QqQ
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018686 p-Coumaroyl-N-tryptophan [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19127547
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212180
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212180
SCANS=1744
90.699997	5.0
118.800003	34.0
146.899994	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212184
PEPMASS=380.8
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-QqQ
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018688 Feruloyl-N-tryptophan [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19127547
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212184
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212184
SCANS=1746
116.800003	18.0
144.800003	100.0
176.899994	83.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-QqQ
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018690 Caffeoyl-N phenylalanine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19127547
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212188
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212188
SCANS=1748
88.800003	8.0
116.699997	26.0
134.800003	41.0
144.800003	43.0
162.800003	100.0
END IONS

BEGIN IONS
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-QqQ
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018704 Dicaffeoyl-hexose [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19127547
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212192
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212192
SCANS=1750
84.599998	12.0
96.300003	17.0
116.900002	14.0
135.0	10.0
144.800003	31.0
162.800003	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212194
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-QqQ
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018705 Caffeoyl-hexose [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19127547
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212194
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212194
SCANS=1751
88.900002	14.0
106.599998	17.0
116.800003	48.0
134.800003	75.0
144.800003	45.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212196
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-QqQ
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018706 Caffeoyl-hexose [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19127547
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212196
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212196
SCANS=1752
88.699997	100.0
116.699997	18.0
144.800003	6.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212215
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-QIT-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018901 tetra-Galloyl-b-D-glucopyranose [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19408344
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212215
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212215
SCANS=1762
100.0	0.0
100.0	469.0
100.0	487.0
100.0	639.0
100.0	657.0
100.0	961.0
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BEGIN IONS
TITLE=CCMSLIB00000212217
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-QIT-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018902 penta-Galloyl-b-D-glucopyranose|.beta.-D-Glucopyranose, 1,2,3,4,6-pentakis(3,4,5-trihydroxybenzoate) [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19408344
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212217
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212217
SCANS=1763
100.0	0.0
100.0	469.0
100.0	487.0
100.0	621.0
100.0	639.0
100.0	657.0
100.0	791.0
100.0	809.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212219
PEPMASS=1113.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-QIT-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018903 hexa-Galloyl-b-D-glucopyranose [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19408344
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212219
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212219
SCANS=1764
100.0	0.0
100.0	469.0
100.0	487.0
100.0	495.0
100.0	621.0
100.0	639.0
100.0	657.0
100.0	791.0
100.0	809.0
100.0	943.0
100.0	961.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212221
PEPMASS=1265.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-QIT-TOF
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM018904 hepta-Galloyl-b-D-glucopyranose [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19408344
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212221
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212221
SCANS=1765
100.0	0.0
100.0	469.0
100.0	487.0
100.0	495.0
100.0	621.0
100.0	639.0
100.0	657.0
100.0	773.0
100.0	791.0
100.0	809.0
100.0	943.0
100.0	961.0
100.0	1095.0
100.0	1113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212251
PEPMASS=341.0
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-QIT
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PM019015 Methyldihydronortanshinonate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=N/A
INCHI=N/A
INCHIAUX=N/A
PUBMED=19670344
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212251
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212251
SCANS=1780
235.0	13.0
263.0	53.0
281.0	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212308
PEPMASS=75.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS000101 1,3-Diaminopropane dihydrochloride|1,3-Propanediamine dihydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CN)CN
INCHI=InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
INCHIAUX=XFNJVJPLKCPIBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212308
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212308
SCANS=1809
57.0	90.0
58.0	512.0
74.0	134.0
75.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212310
PEPMASS=75.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS000102 1,3-Diaminopropane dihydrochloride|1,3-Propanediamine dihydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CN)CN
INCHI=InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
INCHIAUX=XFNJVJPLKCPIBV-UHFFFAOYSA-N
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SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212310
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212310
SCANS=1810
30.0	193.0
57.0	123.0
58.0	999.0
75.0	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212428
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS002501 1-Aminocyclopropane-1-carboxylic acid|ACPC|1-Aminocyclopropanecarboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC1(C(=O)O)N
INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N
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SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212428
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212428
SCANS=1871
55.0	115.0
56.0	748.0
83.0	30.0
84.0	198.0
101.0	81.0
102.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212430
PEPMASS=102.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS002502 1-Aminocyclopropane-1-carboxylic acid|ACPC|1-Aminocyclopropanecarboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC1(C(=O)O)N
INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212430
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212430
SCANS=1872
55.0	162.0
56.0	999.0
102.0	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212432
PEPMASS=102.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS002503 1-Aminocyclopropane-1-carboxylic acid|ACPC|1-Aminocyclopropanecarboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC1(C(=O)O)N
INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212432
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212432
SCANS=1873
28.0	96.0
55.0	217.0
56.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212433
PEPMASS=102.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS002504 1-Aminocyclopropane-1-carboxylic acid|ACPC|1-Aminocyclopropanecarboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC1(C(=O)O)N
INCHI=InChI=1S/C4H7NO2/c5-4(1-2-4)3(6)7/h1-2,5H2,(H,6,7)
INCHIAUX=PAJPWUMXBYXFCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212433
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212433
SCANS=1874
28.0	142.0
29.0	35.0
55.0	79.0
56.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212437
PEPMASS=110.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS003001 4-Aminophenol hydrochloride|4-Hydroxyaniline hydrochloride|p-Aminophenol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1N)O
INCHI=InChI=1S/C6H7NO/c7-5-1-3-6(8)4-2-5/h1-4,8H,7H2
INCHIAUX=PLIKAWJENQZMHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212437
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212437
SCANS=1876
68.0	63.0
69.0	153.0
89.0	548.0
90.0	41.0
109.0	44.0
110.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212540
PEPMASS=76.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS004901 Glycine|Gly|Aminoacetic Acid|Aminoethanoic acid|Glycocoll [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(=O)O)N
INCHI=InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)
INCHIAUX=DHMQDGOQFOQNFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212540
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212540
SCANS=1931
29.0	78.0
30.0	553.0
48.0	72.0
75.0	174.0
76.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212693
PEPMASS=105.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS007901 2-Hydroxyisobutyric acid|2-Methyllactic acid|2-Hydroxy-2-methylpropionic acid|Acetonic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)(C(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-4(2,7)3(5)6/h7H,1-2H3,(H,5,6)
INCHIAUX=BWLBGMIXKSTLSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212693
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212693
SCANS=2009
23.0	97.0
63.0	164.0
64.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212699
PEPMASS=96.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS008002 2-Hydroxypyridine|2(1H)-Pyridone|2-Pyridinol|2-Oxopyridine|2-Pyridinol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=O)NC=C1
INCHI=InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
INCHIAUX=UBQKCCHYAOITMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212699
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212699
SCANS=2012
77.0	163.0
78.0	907.0
95.0	185.0
96.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212701
PEPMASS=96.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS008003 2-Hydroxypyridine|2(1H)-Pyridone|2-Pyridinol|2-Oxopyridine|2-Pyridinol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=O)NC=C1
INCHI=InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
INCHIAUX=UBQKCCHYAOITMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212701
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212701
SCANS=2013
51.0	205.0
77.0	215.0
78.0	999.0
95.0	102.0
96.0	231.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212703
PEPMASS=96.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS008004 2-Hydroxypyridine|2(1H)-Pyridone|2-Pyridinol|2-Oxopyridine|2-Pyridinol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=O)NC=C1
INCHI=InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)
INCHIAUX=UBQKCCHYAOITMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212703
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212703
SCANS=2014
50.0	97.0
51.0	245.0
77.0	163.0
78.0	999.0
96.0	110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212717
PEPMASS=102.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS008901 Hexylamine|1-Aminohexane|1-Hexanamine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCCN
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212717
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212717
SCANS=2021
43.0	76.0
85.0	69.0
102.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212719
PEPMASS=102.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS008902 Hexylamine|1-Aminohexane|1-Hexanamine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCCN
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212719
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212719
SCANS=2022
42.0	97.0
43.0	999.0
57.0	61.0
102.0	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212721
PEPMASS=102.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS008903 Hexylamine|1-Aminohexane|1-Hexanamine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCCN
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212721
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212721
SCANS=2023
41.0	196.0
42.0	51.0
43.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212723
PEPMASS=102.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS008904 Hexylamine|1-Aminohexane|1-Hexanamine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCCN
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212723
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212723
SCANS=2024
27.0	45.0
40.0	30.0
41.0	466.0
42.0	239.0
43.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212725
PEPMASS=102.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS008905 Hexylamine|1-Aminohexane|1-Hexanamine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCCN
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212725
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212725
SCANS=2025
27.0	111.0
41.0	566.0
42.0	179.0
43.0	999.0
99.0	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212727
PEPMASS=102.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS008906 Hexylamine|1-Aminohexane|1-Hexanamine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCCN
INCHI=InChI=1S/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212727
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212727
SCANS=2026
27.0	143.0
29.0	46.0
38.0	44.0
39.0	41.0
41.0	275.0
42.0	211.0
43.0	999.0
99.0	41.0
100.0	90.0
101.0	157.0
102.0	97.0
103.0	38.0
104.0	40.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212772
PEPMASS=87.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS009802 Piperazine|1,4-Diazacyclohexane|Diethylenediamine|Hexahydropyrazine|Hexahydro-1,4-diazine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CNCCN1
INCHI=InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
INCHIAUX=GLUUGHFHXGJENI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212772
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212772
SCANS=2049
43.0	220.0
44.0	817.0
86.0	168.0
87.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212774
PEPMASS=87.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS009803 Piperazine|1,4-Diazacyclohexane|Diethylenediamine|Hexahydropyrazine|Hexahydro-1,4-diazine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CNCCN1
INCHI=InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
INCHIAUX=GLUUGHFHXGJENI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212774
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212774
SCANS=2050
42.0	82.0
43.0	68.0
44.0	999.0
87.0	369.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000212776
PEPMASS=87.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS009804 Piperazine|1,4-Diazacyclohexane|Diethylenediamine|Hexahydropyrazine|Hexahydro-1,4-diazine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CNCCN1
INCHI=InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2
INCHIAUX=GLUUGHFHXGJENI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000212776
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000212776
SCANS=2051
29.0	37.0
42.0	55.0
43.0	345.0
44.0	999.0
56.0	33.0
58.0	52.0
86.0	32.0
87.0	152.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213220
PEPMASS=85.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS015702 3-Amino-1,2,4-triazole|3-AT|ATA|1,2,4-Triazol-3-amine|Amitrol|Cytrole|Emisol|Herbizole|aminotriazole [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NNC(=N1)N
INCHI=InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
INCHIAUX=KLSJWNVTNUYHDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213220
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213220
SCANS=2275
42.0	44.0
43.0	154.0
57.0	90.0
58.0	39.0
83.0	39.0
84.0	218.0
85.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213222
PEPMASS=85.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS015703 3-Amino-1,2,4-triazole|3-AT|ATA|1,2,4-Triazol-3-amine|Amitrol|Cytrole|Emisol|Herbizole|aminotriazole [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NNC(=N1)N
INCHI=InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
INCHIAUX=KLSJWNVTNUYHDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213222
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213222
SCANS=2276
30.0	95.0
42.0	62.0
43.0	614.0
56.0	84.0
57.0	268.0
58.0	91.0
84.0	233.0
85.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213224
PEPMASS=85.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS015704 3-Amino-1,2,4-triazole|3-AT|ATA|1,2,4-Triazol-3-amine|Amitrol|Cytrole|Emisol|Herbizole|aminotriazole [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NNC(=N1)N
INCHI=InChI=1S/C2H4N4/c3-2-4-1-5-6-2/h1H,(H3,3,4,5,6)
INCHIAUX=KLSJWNVTNUYHDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213224
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213224
SCANS=2277
28.0	32.0
42.0	145.0
43.0	388.0
56.0	58.0
57.0	142.0
82.0	58.0
84.0	259.0
85.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213347
PEPMASS=94.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS017202 Aniline|Benzeneamine|phenylamine|Aminophen|aminobenzene|kyanol|Arylamine|Benzamine|Aminobenzene|Aminophen|Anyvim|Benzidam|Benzidam|Krystallin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)N
INCHI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
INCHIAUX=PAYRUJLWNCNPSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213347
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213347
SCANS=2338
76.0	154.0
77.0	787.0
92.0	53.0
93.0	215.0
94.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213349
PEPMASS=94.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS017203 Aniline|Benzeneamine|phenylamine|Aminophen|aminobenzene|kyanol|Arylamine|Benzamine|Aminobenzene|Aminophen|Anyvim|Benzidam|Benzidam|Krystallin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)N
INCHI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
INCHIAUX=PAYRUJLWNCNPSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213349
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213349
SCANS=2339
50.0	32.0
51.0	225.0
76.0	218.0
77.0	999.0
93.0	60.0
94.0	344.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213351
PEPMASS=94.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS017204 Aniline|Benzeneamine|phenylamine|Aminophen|aminobenzene|kyanol|Arylamine|Benzamine|Aminobenzene|Aminophen|Anyvim|Benzidam|Benzidam|Krystallin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)N
INCHI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
INCHIAUX=PAYRUJLWNCNPSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213351
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213351
SCANS=2340
50.0	47.0
51.0	222.0
76.0	263.0
77.0	999.0
93.0	85.0
94.0	155.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213353
PEPMASS=94.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS017205 Aniline|Benzeneamine|phenylamine|Aminophen|aminobenzene|kyanol|Arylamine|Benzamine|Aminobenzene|Aminophen|Anyvim|Benzidam|Benzidam|Krystallin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)N
INCHI=InChI=1S/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
INCHIAUX=PAYRUJLWNCNPSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213353
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213353
SCANS=2341
50.0	61.0
51.0	506.0
76.0	228.0
77.0	999.0
85.0	32.0
90.0	47.0
91.0	97.0
92.0	72.0
93.0	459.0
94.0	522.0
95.0	136.0
96.0	121.0
97.0	49.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213386
PEPMASS=102.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS017602 Betaine aldehyde chloride|(Formylmethyl)trimethylammonium Chloride [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CC=O
INCHI=InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
INCHIAUX=SXKNCCSPZDCRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213386
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213386
SCANS=2358
58.0	291.0
59.0	554.0
101.0	162.0
102.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213388
PEPMASS=102.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS017603 Betaine aldehyde chloride|(Formylmethyl)trimethylammonium Chloride [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CC=O
INCHI=InChI=1S/C5H12NO/c1-6(2,3)4-5-7/h5H,4H2,1-3H3/q+1
INCHIAUX=SXKNCCSPZDCRFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213388
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213388
SCANS=2359
57.0	50.0
58.0	999.0
59.0	698.0
102.0	46.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213416
PEPMASS=114.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS018502 Creatinine,anhydrous|2-Amino-1-methylimidazolidin-4-one|2-Imino-1-methylimidazolidin-4-one|2-Imino-N-methylhydantoin|1-Methylglycocyamidine|1-methylhydantoin-2-imide|2-amino-1-methyl-4-imidazolidinone [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1CC(=O)N=C1N
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213416
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213416
SCANS=2373
43.0	263.0
44.0	999.0
86.0	87.0
112.0	40.0
113.0	312.0
114.0	634.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213418
PEPMASS=114.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS018503 Creatinine,anhydrous|2-Amino-1-methylimidazolidin-4-one|2-Imino-1-methylimidazolidin-4-one|2-Imino-N-methylhydantoin|1-Methylglycocyamidine|1-methylhydantoin-2-imide|2-amino-1-methyl-4-imidazolidinone [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1CC(=O)N=C1N
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213418
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213418
SCANS=2374
42.0	40.0
43.0	383.0
44.0	999.0
114.0	76.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213420
PEPMASS=114.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS018504 Creatinine,anhydrous|2-Amino-1-methylimidazolidin-4-one|2-Imino-1-methylimidazolidin-4-one|2-Imino-N-methylhydantoin|1-Methylglycocyamidine|1-methylhydantoin-2-imide|2-amino-1-methyl-4-imidazolidinone [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1CC(=O)N=C1N
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213420
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213420
SCANS=2375
42.0	41.0
43.0	382.0
44.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213422
PEPMASS=114.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS018505 Creatinine,anhydrous|2-Amino-1-methylimidazolidin-4-one|2-Imino-1-methylimidazolidin-4-one|2-Imino-N-methylhydantoin|1-Methylglycocyamidine|1-methylhydantoin-2-imide|2-amino-1-methyl-4-imidazolidinone [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1CC(=O)N=C1N
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213422
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213422
SCANS=2376
42.0	52.0
43.0	496.0
44.0	999.0
114.0	48.0
116.0	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213424
PEPMASS=114.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS018506 Creatinine,anhydrous|2-Amino-1-methylimidazolidin-4-one|2-Imino-1-methylimidazolidin-4-one|2-Imino-N-methylhydantoin|1-Methylglycocyamidine|1-methylhydantoin-2-imide|2-amino-1-methyl-4-imidazolidinone [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1CC(=O)N=C1N
INCHI=InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
INCHIAUX=DDRJAANPRJIHGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213424
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213424
SCANS=2377
42.0	175.0
43.0	508.0
44.0	999.0
111.0	30.0
112.0	79.0
113.0	88.0
114.0	137.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213542
PEPMASS=112.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS019302 Cytosine|4-Amino-2-hydroxypyrimidine|6-Aminouracil|4-Amino-2-pyridinol|4-Amino-2-hydroxypurine|4-Amino-2-pyrimidinol|4-Amino-2-oxo-1,2-dihydropyrimidine|Cytosinimine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(NC(=O)N=C1)N
INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213542
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213542
SCANS=2439
69.0	67.0
94.0	129.0
95.0	187.0
110.0	64.0
111.0	375.0
112.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213544
PEPMASS=112.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS019303 Cytosine|4-Amino-2-hydroxypyrimidine|6-Aminouracil|4-Amino-2-pyridinol|4-Amino-2-hydroxypurine|4-Amino-2-pyrimidinol|4-Amino-2-oxo-1,2-dihydropyrimidine|Cytosinimine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(NC(=O)N=C1)N
INCHI=InChI=1S/C4H5N3O/c5-3-1-2-6-4(8)7-3/h1-2H,(H3,5,6,7,8)
INCHIAUX=OPTASPLRGRRNAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213544
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213544
SCANS=2440
28.0	50.0
40.0	88.0
42.0	198.0
52.0	77.0
67.0	58.0
68.0	92.0
69.0	206.0
93.0	45.0
94.0	623.0
95.0	999.0
110.0	31.0
111.0	177.0
112.0	609.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213635
PEPMASS=105.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS021201 DL-2,3-Diaminopropionic acid monohydrochloride|DL-Dap|DL-2,3-Diaminopropionate|DL-3-Aminoalanine Hydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213635
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213635
SCANS=2486
59.0	112.0
87.0	121.0
88.0	567.0
104.0	201.0
105.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213637
PEPMASS=105.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS021202 DL-2,3-Diaminopropionic acid monohydrochloride|DL-Dap|DL-2,3-Diaminopropionate|DL-3-Aminoalanine Hydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(C(=O)O)N)N
INCHI=InChI=1S/C3H8N2O2/c4-1-2(5)3(6)7/h2H,1,4-5H2,(H,6,7)
INCHIAUX=PECYZEOJVXMISF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213637
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213637
SCANS=2487
30.0	42.0
41.0	33.0
42.0	162.0
58.0	65.0
59.0	413.0
69.0	57.0
70.0	376.0
76.0	120.0
87.0	206.0
88.0	999.0
105.0	157.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213654
PEPMASS=105.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS021901 DL-alpha-Hydroxybutyric acid barium salt|DL-2-Hydroxybutyrate|DL-2-Hydroxybutyric acid|(+/-)-2-Hydroxybutanoic acid barium salt [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCC(C(=O)O)O
INCHI=InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
INCHIAUX=AFENDNXGAFYKQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213654
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213654
SCANS=2496
23.0	95.0
63.0	176.0
64.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213919
PEPMASS=110.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS025101 Hypotaurine|2-Aminoethanesulfinic acid|2-Aminoethylsulfinic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CS(=O)O)N
INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213919
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213919
SCANS=2632
30.0	54.0
89.0	38.0
91.0	47.0
92.0	213.0
109.0	158.0
110.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213921
PEPMASS=110.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS025102 Hypotaurine|2-Aminoethanesulfinic acid|2-Aminoethylsulfinic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CS(=O)O)N
INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213921
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213921
SCANS=2633
29.0	224.0
30.0	999.0
44.0	124.0
45.0	394.0
69.0	68.0
91.0	59.0
92.0	311.0
109.0	169.0
110.0	393.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000213924
PEPMASS=110.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS025103 Hypotaurine|2-Aminoethanesulfinic acid|2-Aminoethylsulfinic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CS(=O)O)N
INCHI=InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)
INCHIAUX=VVIUBCNYACGLLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000213924
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000213924
SCANS=2634
29.0	407.0
30.0	999.0
44.0	104.0
45.0	623.0
111.0	210.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214057
PEPMASS=90.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS026401 L-Alanine|Ala|L-alpha-Alanine|L-alpha-Aminopropionic acid|(S)-2-Aminopropionic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C(=O)O)N
INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
INCHIAUX=QNAYBMKLOCPYGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214057
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214057
SCANS=2701
43.0	289.0
44.0	999.0
89.0	163.0
90.0	722.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214059
PEPMASS=90.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS026402 L-Alanine|Ala|L-alpha-Alanine|L-alpha-Aminopropionic acid|(S)-2-Aminopropionic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C(=O)O)N
INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
INCHIAUX=QNAYBMKLOCPYGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214059
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214059
SCANS=2702
43.0	161.0
44.0	999.0
89.0	30.0
90.0	34.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214063
PEPMASS=90.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS026404 L-Alanine|Ala|L-alpha-Alanine|L-alpha-Aminopropionic acid|(S)-2-Aminopropionic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C(=O)O)N
INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
INCHIAUX=QNAYBMKLOCPYGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214063
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214063
SCANS=2704
28.0	92.0
43.0	464.0
44.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214065
PEPMASS=90.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS026405 L-Alanine|Ala|L-alpha-Alanine|L-alpha-Aminopropionic acid|(S)-2-Aminopropionic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C(=O)O)N
INCHI=InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)
INCHIAUX=QNAYBMKLOCPYGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214065
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214065
SCANS=2705
41.0	33.0
43.0	320.0
44.0	999.0
45.0	70.0
83.0	38.0
84.0	39.0
86.0	74.0
89.0	150.0
90.0	199.0
93.0	54.0
94.0	49.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214175
PEPMASS=281.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS027801 Linoleic acid|Lin|alpha-Lin|C18:2n-6(9,12)|Linoleate|alpha-Linoleic acid|cis-9,12-Octadecadienoic acid|Telfairic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCC=CCC=CCCCCCCCC(=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)
INCHIAUX=OYHQOLUKZRVURQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214175
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214175
SCANS=2761
280.0	88.0
281.0	999.0
282.0	40.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214177
PEPMASS=281.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS027802 Linoleic acid|Lin|alpha-Lin|C18:2n-6(9,12)|Linoleate|alpha-Linoleic acid|cis-9,12-Octadecadienoic acid|Telfairic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCC=CCC=CCCCCCCCC(=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)
INCHIAUX=OYHQOLUKZRVURQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214177
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214177
SCANS=2762
119.0	71.0
281.0	999.0
282.0	96.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214179
PEPMASS=281.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS027803 Linoleic acid|Lin|alpha-Lin|C18:2n-6(9,12)|Linoleate|alpha-Linoleic acid|cis-9,12-Octadecadienoic acid|Telfairic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCC=CCC=CCCCCCCCC(=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)
INCHIAUX=OYHQOLUKZRVURQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214179
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214179
SCANS=2763
73.0	446.0
248.0	104.0
264.0	209.0
265.0	225.0
281.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214181
PEPMASS=281.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS027804 Linoleic acid|Lin|alpha-Lin|C18:2n-6(9,12)|Linoleate|alpha-Linoleic acid|cis-9,12-Octadecadienoic acid|Telfairic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCC=CCC=CCCCCCCCC(=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)
INCHIAUX=OYHQOLUKZRVURQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214181
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214181
SCANS=2764
71.0	82.0
73.0	999.0
280.0	64.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214243
PEPMASS=116.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS028601 L-Proline|Pro|2-Pyrrolidinecarboxylic acid|L-alpha-Pyrrolidinecarboxylic acid|Pyrrolidine-2-carboxylic acid|(S)-Pyrrolidine-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC(NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIAUX=ONIBWKKTOPOVIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214243
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214243
SCANS=2794
70.0	172.0
115.0	152.0
116.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214245
PEPMASS=116.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS028602 L-Proline|Pro|2-Pyrrolidinecarboxylic acid|L-alpha-Pyrrolidinecarboxylic acid|Pyrrolidine-2-carboxylic acid|(S)-Pyrrolidine-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC(NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIAUX=ONIBWKKTOPOVIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214245
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214245
SCANS=2795
69.0	159.0
70.0	999.0
115.0	105.0
116.0	256.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214247
PEPMASS=116.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS028603 L-Proline|Pro|2-Pyrrolidinecarboxylic acid|L-alpha-Pyrrolidinecarboxylic acid|Pyrrolidine-2-carboxylic acid|(S)-Pyrrolidine-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC(NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIAUX=ONIBWKKTOPOVIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214247
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214247
SCANS=2796
28.0	30.0
43.0	31.0
69.0	121.0
70.0	999.0
116.0	36.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214249
PEPMASS=116.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS028604 L-Proline|Pro|2-Pyrrolidinecarboxylic acid|L-alpha-Pyrrolidinecarboxylic acid|Pyrrolidine-2-carboxylic acid|(S)-Pyrrolidine-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC(NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIAUX=ONIBWKKTOPOVIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214249
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214249
SCANS=2797
28.0	95.0
43.0	36.0
69.0	140.0
70.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214251
PEPMASS=116.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS028605 L-Proline|Pro|2-Pyrrolidinecarboxylic acid|L-alpha-Pyrrolidinecarboxylic acid|Pyrrolidine-2-carboxylic acid|(S)-Pyrrolidine-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC(NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIAUX=ONIBWKKTOPOVIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214251
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214251
SCANS=2798
28.0	41.0
69.0	125.0
70.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214253
PEPMASS=116.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS028606 L-Proline|Pro|2-Pyrrolidinecarboxylic acid|L-alpha-Pyrrolidinecarboxylic acid|Pyrrolidine-2-carboxylic acid|(S)-Pyrrolidine-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC(NC1)C(=O)O
INCHI=InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)
INCHIAUX=ONIBWKKTOPOVIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214253
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214253
SCANS=2799
26.0	40.0
28.0	52.0
43.0	43.0
69.0	188.0
70.0	999.0
110.0	38.0
113.0	71.0
115.0	35.0
116.0	76.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214264
PEPMASS=106.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS028801 L-Serine|Ser|(S)-2-Amino-3-hydroxypropionic acid|beta-Hydroxyalanine|L-alpha-Aminohydroacrylic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIAUX=MTCFGRXMJLQNBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214264
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214264
SCANS=2805
59.0	35.0
60.0	484.0
88.0	120.0
105.0	163.0
106.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214266
PEPMASS=106.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS028802 L-Serine|Ser|(S)-2-Amino-3-hydroxypropionic acid|beta-Hydroxyalanine|L-alpha-Aminohydroacrylic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIAUX=MTCFGRXMJLQNBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214266
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214266
SCANS=2806
41.0	54.0
42.0	158.0
59.0	139.0
60.0	999.0
70.0	100.0
88.0	64.0
105.0	75.0
106.0	111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214268
PEPMASS=106.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS028803 L-Serine|Ser|(S)-2-Amino-3-hydroxypropionic acid|beta-Hydroxyalanine|L-alpha-Aminohydroacrylic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(C(=O)O)N)O
INCHI=InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)
INCHIAUX=MTCFGRXMJLQNBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214268
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214268
SCANS=2807
41.0	82.0
42.0	539.0
59.0	72.0
60.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214270
PEPMASS=120.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS028901 L-Threonine|Thr|beta-Methylserine|L-2-Amino-3-hydroxybutyric acid|(2S,3R)-2-Amino-3-hydroxybutyric acid|(2S,3R)-2-Amino-3-hydroxybutanoic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C(C(=O)O)N)O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
INCHIAUX=AYFVYJQAPQTCCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214270
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214270
SCANS=2808
56.0	31.0
73.0	43.0
74.0	383.0
102.0	251.0
119.0	200.0
120.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214272
PEPMASS=120.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS028902 L-Threonine|Thr|beta-Methylserine|L-2-Amino-3-hydroxybutyric acid|(2S,3R)-2-Amino-3-hydroxybutyric acid|(2S,3R)-2-Amino-3-hydroxybutanoic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C(C(=O)O)N)O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
INCHIAUX=AYFVYJQAPQTCCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214272
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214272
SCANS=2809
55.0	263.0
56.0	997.0
57.0	67.0
73.0	373.0
74.0	999.0
84.0	91.0
101.0	38.0
102.0	141.0
118.0	40.0
119.0	76.0
120.0	209.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214274
PEPMASS=120.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS028903 L-Threonine|Thr|beta-Methylserine|L-2-Amino-3-hydroxybutyric acid|(2S,3R)-2-Amino-3-hydroxybutyric acid|(2S,3R)-2-Amino-3-hydroxybutanoic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C(C(=O)O)N)O
INCHI=InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)
INCHIAUX=AYFVYJQAPQTCCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214274
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214274
SCANS=2810
28.0	121.0
29.0	93.0
55.0	134.0
56.0	999.0
57.0	64.0
73.0	47.0
74.0	175.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214331
PEPMASS=74.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS029901 1-Methylguanidine hydrochloride|1-Methylguanidinium Hydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN=C(N)N
INCHI=InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)
INCHIAUX=CHJJGSNFBQVOTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214331
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214331
SCANS=2837
57.0	60.0
73.0	48.0
74.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214333
PEPMASS=74.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS029902 1-Methylguanidine hydrochloride|1-Methylguanidinium Hydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN=C(N)N
INCHI=InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)
INCHIAUX=CHJJGSNFBQVOTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214333
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214333
SCANS=2838
32.0	125.0
43.0	70.0
56.0	129.0
57.0	999.0
73.0	38.0
74.0	708.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214335
PEPMASS=74.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS029903 1-Methylguanidine hydrochloride|1-Methylguanidinium Hydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN=C(N)N
INCHI=InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)
INCHIAUX=CHJJGSNFBQVOTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214335
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214335
SCANS=2839
32.0	38.0
43.0	82.0
56.0	73.0
57.0	999.0
74.0	258.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214337
PEPMASS=74.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS029904 1-Methylguanidine hydrochloride|1-Methylguanidinium Hydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN=C(N)N
INCHI=InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)
INCHIAUX=CHJJGSNFBQVOTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214337
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214337
SCANS=2840
32.0	115.0
43.0	137.0
56.0	141.0
57.0	999.0
71.0	41.0
73.0	281.0
74.0	704.0
75.0	43.0
76.0	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214497
PEPMASS=86.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS032302 Piperidine|Hexahydropyridine|Perhydroazine|Perhydropyridine|Azacyclohexane|Cyclopentimine|Cypentil|Cypentil|Hexazane|Pentamethyleneimine|Pentamethylenimine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CCNCC1
INCHI=InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
INCHIAUX=NQRYJNQNLNOLGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214497
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214497
SCANS=2920
29.0	40.0
30.0	106.0
41.0	47.0
69.0	56.0
85.0	59.0
86.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214499
PEPMASS=86.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS032303 Piperidine|Hexahydropyridine|Perhydroazine|Perhydropyridine|Azacyclohexane|Cyclopentimine|Cypentil|Cypentil|Hexazane|Pentamethyleneimine|Pentamethylenimine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CCNCC1
INCHI=InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
INCHIAUX=NQRYJNQNLNOLGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214499
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214499
SCANS=2921
29.0	81.0
30.0	576.0
40.0	85.0
41.0	326.0
69.0	144.0
85.0	190.0
86.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214501
PEPMASS=86.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS032304 Piperidine|Hexahydropyridine|Perhydroazine|Perhydropyridine|Azacyclohexane|Cyclopentimine|Cypentil|Cypentil|Hexazane|Pentamethyleneimine|Pentamethylenimine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CCNCC1
INCHI=InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
INCHIAUX=NQRYJNQNLNOLGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214501
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214501
SCANS=2922
29.0	96.0
30.0	469.0
40.0	87.0
41.0	410.0
69.0	43.0
85.0	80.0
86.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214503
PEPMASS=86.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS032305 Piperidine|Hexahydropyridine|Perhydroazine|Perhydropyridine|Azacyclohexane|Cyclopentimine|Cypentil|Cypentil|Hexazane|Pentamethyleneimine|Pentamethylenimine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CCNCC1
INCHI=InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
INCHIAUX=NQRYJNQNLNOLGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214503
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214503
SCANS=2923
29.0	97.0
30.0	375.0
40.0	36.0
41.0	162.0
69.0	36.0
81.0	59.0
82.0	54.0
83.0	49.0
84.0	122.0
85.0	246.0
86.0	999.0
87.0	157.0
88.0	65.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214570
PEPMASS=76.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS033401 R-(-)-1-Amino-2-propanol|Mipa|(-)-Isopropanolamine|D-Alaninol|(R)-(-)-1-aminopropan-2-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(CN)O
INCHI=InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3
INCHIAUX=HXKKHQJGJAFBHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214570
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214570
SCANS=2958
57.0	90.0
58.0	617.0
75.0	58.0
76.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214572
PEPMASS=76.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS033402 R-(-)-1-Amino-2-propanol|Mipa|(-)-Isopropanolamine|D-Alaninol|(R)-(-)-1-aminopropan-2-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(CN)O
INCHI=InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3
INCHIAUX=HXKKHQJGJAFBHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214572
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214572
SCANS=2959
29.0	40.0
30.0	164.0
40.0	142.0
41.0	594.0
43.0	102.0
57.0	167.0
58.0	999.0
76.0	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214596
PEPMASS=90.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS033701 Sarcosine|Sar|Sarcosinic acid|N-Methylglycine|Methylaminoacetic Acid|Methylaminoethanoic acid|N-Methylglycocoll [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CNCC(=O)O
INCHI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
INCHIAUX=FSYKKLYZXJSNPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214596
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214596
SCANS=2971
43.0	90.0
44.0	485.0
89.0	127.0
90.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214598
PEPMASS=90.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS033702 Sarcosine|Sar|Sarcosinic acid|N-Methylglycine|Methylaminoacetic Acid|Methylaminoethanoic acid|N-Methylglycocoll [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CNCC(=O)O
INCHI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
INCHIAUX=FSYKKLYZXJSNPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214598
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214598
SCANS=2972
43.0	171.0
44.0	999.0
90.0	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214600
PEPMASS=90.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS033703 Sarcosine|Sar|Sarcosinic acid|N-Methylglycine|Methylaminoacetic Acid|Methylaminoethanoic acid|N-Methylglycocoll [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CNCC(=O)O
INCHI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
INCHIAUX=FSYKKLYZXJSNPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214600
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214600
SCANS=2973
43.0	158.0
44.0	999.0
89.0	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214602
PEPMASS=90.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS033704 Sarcosine|Sar|Sarcosinic acid|N-Methylglycine|Methylaminoacetic Acid|Methylaminoethanoic acid|N-Methylglycocoll [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CNCC(=O)O
INCHI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
INCHIAUX=FSYKKLYZXJSNPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214602
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214602
SCANS=2974
29.0	30.0
43.0	143.0
44.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214604
PEPMASS=90.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS033705 Sarcosine|Sar|Sarcosinic acid|N-Methylglycine|Methylaminoacetic Acid|Methylaminoethanoic acid|N-Methylglycocoll [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CNCC(=O)O
INCHI=InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)
INCHIAUX=FSYKKLYZXJSNPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214604
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214604
SCANS=2975
43.0	243.0
44.0	999.0
86.0	34.0
88.0	70.0
89.0	81.0
90.0	117.0
91.0	82.0
93.0	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214947
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS037501 2-Aminoisobutyric acid|Aib|alpha-Aminoisobutyric acid|2-Methylalanine|alpha,alpha-Dimethylglycine|2-Amino-2-methylpropanoate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214947
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214947
SCANS=3148
57.0	105.0
58.0	598.0
104.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214949
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS037502 2-Aminoisobutyric acid|Aib|alpha-Aminoisobutyric acid|2-Methylalanine|alpha,alpha-Dimethylglycine|2-Amino-2-methylpropanoate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214949
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214949
SCANS=3149
57.0	159.0
58.0	999.0
59.0	33.0
104.0	63.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214951
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS037503 2-Aminoisobutyric acid|Aib|alpha-Aminoisobutyric acid|2-Methylalanine|alpha,alpha-Dimethylglycine|2-Amino-2-methylpropanoate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214951
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214951
SCANS=3150
41.0	73.0
45.0	118.0
57.0	164.0
58.0	999.0
59.0	104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214988
PEPMASS=90.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS038101 beta-Alanine|beta-Ala|3-Aminopropanoate|3-Aminopropionic acid|beta-Aminopropanoic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CN)C(=O)O
INCHI=InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
INCHIAUX=UCMIRNVEIXFBKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214988
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214988
SCANS=3168
29.0	52.0
30.0	211.0
71.0	41.0
72.0	392.0
89.0	141.0
90.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214990
PEPMASS=90.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS038102 beta-Alanine|beta-Ala|3-Aminopropanoate|3-Aminopropionic acid|beta-Aminopropanoic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CN)C(=O)O
INCHI=InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
INCHIAUX=UCMIRNVEIXFBKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214990
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214990
SCANS=3169
29.0	269.0
30.0	999.0
72.0	96.0
89.0	90.0
90.0	130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000214992
PEPMASS=90.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS038103 beta-Alanine|beta-Ala|3-Aminopropanoate|3-Aminopropionic acid|beta-Aminopropanoic Acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CN)C(=O)O
INCHI=InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)
INCHIAUX=UCMIRNVEIXFBKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000214992
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000214992
SCANS=3170
29.0	312.0
30.0	999.0
42.0	80.0
44.0	130.0
90.0	111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000215046
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS038901 gamma-Amino-n-butyric acid|GABA|4-Aminobutyric acid|4-Aminobutylate|4-Aminobutanoic acid|Piperidic acid|Piperidinic acid|Aminalon [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000215046
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000215046
SCANS=3198
85.0	30.0
86.0	268.0
87.0	501.0
103.0	102.0
104.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000215048
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS038902 gamma-Amino-n-butyric acid|GABA|4-Aminobutyric acid|4-Aminobutylate|4-Aminobutanoic acid|Piperidic acid|Piperidinic acid|Aminalon [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000215048
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000215048
SCANS=3199
41.0	95.0
42.0	173.0
43.0	376.0
44.0	204.0
45.0	593.0
68.0	49.0
69.0	361.0
86.0	718.0
87.0	999.0
103.0	132.0
104.0	105.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000215050
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS038905 gamma-Amino-n-butyric acid|GABA|4-Aminobutyric acid|4-Aminobutylate|4-Aminobutanoic acid|Piperidic acid|Piperidinic acid|Aminalon [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(=O)O)CN
INCHI=InChI=1S/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000215050
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000215050
SCANS=3200
31.0	93.0
41.0	105.0
43.0	107.0
44.0	483.0
45.0	999.0
87.0	181.0
97.0	102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000216093
PEPMASS=105.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS046902 3-cyanopyridine|3-Pyridinecarbonitrile|Nicotinic acid nitrile|Nicotinonitrile|Pyridine-3-carbonitrile|beta-Pyridyl Cyanide|3-Azabenzonitrile|3-Pyridinecarbonitrile [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CN=C1)C#N
INCHI=InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
INCHIAUX=GZPHSAQLYPIAIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000216093
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000216093
SCANS=3727
78.0	67.0
103.0	42.0
104.0	156.0
105.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000216094
PEPMASS=105.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS046903 3-cyanopyridine|3-Pyridinecarbonitrile|Nicotinic acid nitrile|Nicotinonitrile|Pyridine-3-carbonitrile|beta-Pyridyl Cyanide|3-Azabenzonitrile|3-Pyridinecarbonitrile [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CN=C1)C#N
INCHI=InChI=1S/C6H4N2/c7-4-6-2-1-3-8-5-6/h1-3,5H
INCHIAUX=GZPHSAQLYPIAIN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000216094
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000216094
SCANS=3728
50.0	34.0
51.0	321.0
77.0	141.0
78.0	286.0
104.0	296.0
105.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000216193
PEPMASS=299.31
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS049401 methyl stearate|Methyl octadecanoate|Stearic acid methyl ester [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCCCCCCCCCCCCCC(=O)OC
INCHI=InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
INCHIAUX=HPEUJPJOZXNMSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000216193
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000216193
SCANS=3778
280.0	212.0
281.0	999.0
299.0	104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000216602
PEPMASS=81.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS063102 Pyrimidine|1,3-Diazabenzene|1,3-Diazine|Metadiazine|Miazine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CN=CN=C1
INCHI=InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H
INCHIAUX=CZPWVGJYEJSRLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000216602
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000216602
SCANS=3987
54.0	131.0
77.0	38.0
81.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000216796
PEPMASS=131.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS066001 Agmatine sulfate salt|1-Amino-4-guanidinobutane sulfate salt|4-Guanidinobutylamine sulfate salt|N-(4-Aminobutyl)guanidine sulfate salt [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN=C(N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000216796
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000216796
SCANS=4086
60.0	61.0
72.0	45.0
89.0	60.0
90.0	76.0
114.0	49.0
130.0	109.0
131.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000216798
PEPMASS=131.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS066002 Agmatine sulfate salt|1-Amino-4-guanidinobutane sulfate salt|4-Guanidinobutylamine sulfate salt|N-(4-Aminobutyl)guanidine sulfate salt [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN=C(N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000216798
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000216798
SCANS=4087
30.0	51.0
59.0	46.0
60.0	361.0
69.0	112.0
70.0	47.0
71.0	163.0
72.0	999.0
97.0	33.0
114.0	133.0
130.0	47.0
131.0	174.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000216800
PEPMASS=131.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS066003 Agmatine sulfate salt|1-Amino-4-guanidinobutane sulfate salt|4-Guanidinobutylamine sulfate salt|N-(4-Aminobutyl)guanidine sulfate salt [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN=C(N)N)CN
INCHI=InChI=1S/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000216800
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000216800
SCANS=4088
29.0	96.0
30.0	472.0
48.0	38.0
55.0	39.0
60.0	56.0
68.0	67.0
71.0	233.0
72.0	999.0
131.0	41.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217243
PEPMASS=75.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS074001 1,3-Propanediamine|1,3-Diaminopropane [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CN)CN
INCHI=InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
INCHIAUX=XFNJVJPLKCPIBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217243
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217243
SCANS=4313
57.0	63.0
58.0	574.0
74.0	110.0
75.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217245
PEPMASS=75.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS074002 1,3-Propanediamine|1,3-Diaminopropane [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CN)CN
INCHI=InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2
INCHIAUX=XFNJVJPLKCPIBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217245
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217245
SCANS=4314
30.0	261.0
57.0	39.0
58.0	999.0
75.0	39.0
76.0	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217251
PEPMASS=96.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS074103 4-Hydroxypyridine|4-Pyridinol|4-Pyridone|gamma-Oxypyridine|pyridin-4-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CNC=CC1=O
INCHI=InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
INCHIAUX=GCNTZFIIOFTKIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217251
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217251
SCANS=4317
38.0	32.0
40.0	60.0
41.0	123.0
78.0	45.0
95.0	130.0
96.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217253
PEPMASS=96.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS074104 4-Hydroxypyridine|4-Pyridinol|4-Pyridone|gamma-Oxypyridine|pyridin-4-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CNC=CC1=O
INCHI=InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
INCHIAUX=GCNTZFIIOFTKIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217253
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217253
SCANS=4318
27.0	39.0
38.0	35.0
39.0	59.0
41.0	480.0
44.0	36.0
78.0	46.0
95.0	411.0
96.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217255
PEPMASS=96.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS074105 4-Hydroxypyridine|4-Pyridinol|4-Pyridone|gamma-Oxypyridine|pyridin-4-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CNC=CC1=O
INCHI=InChI=1S/C5H5NO/c7-5-1-3-6-4-2-5/h1-4H,(H,6,7)
INCHIAUX=GCNTZFIIOFTKIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217255
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217255
SCANS=4319
28.0	34.0
38.0	62.0
39.0	90.0
40.0	90.0
41.0	245.0
68.0	47.0
78.0	31.0
88.0	40.0
90.0	36.0
91.0	62.0
92.0	86.0
93.0	108.0
94.0	156.0
95.0	406.0
96.0	999.0
97.0	155.0
98.0	65.0
99.0	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217334
PEPMASS=118.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS075501 5-Aminovaleric acid|5-Aminopentanoate|delta-Aminovalerate|5-Aminopentanoic acid|Homopiperidinic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217334
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217334
SCANS=4358
100.0	215.0
101.0	417.0
117.0	92.0
118.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217335
PEPMASS=118.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS075502 5-Aminovaleric acid|5-Aminopentanoate|delta-Aminovalerate|5-Aminopentanoic acid|Homopiperidinic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217335
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217335
SCANS=4359
43.0	102.0
44.0	30.0
54.0	212.0
55.0	999.0
56.0	705.0
58.0	74.0
59.0	274.0
82.0	206.0
83.0	424.0
99.0	82.0
100.0	442.0
101.0	863.0
116.0	45.0
117.0	120.0
118.0	249.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217337
PEPMASS=118.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS075503 5-Aminovaleric acid|5-Aminopentanoate|delta-Aminovalerate|5-Aminopentanoic acid|Homopiperidinic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217337
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217337
SCANS=4360
28.0	47.0
29.0	63.0
30.0	32.0
54.0	367.0
55.0	999.0
56.0	478.0
59.0	199.0
83.0	84.0
100.0	48.0
101.0	48.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217339
PEPMASS=118.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS075504 5-Aminovaleric acid|5-Aminopentanoate|delta-Aminovalerate|5-Aminopentanoic acid|Homopiperidinic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1S/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217339
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217339
SCANS=4361
27.0	50.0
28.0	51.0
29.0	100.0
30.0	93.0
31.0	59.0
41.0	47.0
52.0	38.0
54.0	240.0
55.0	999.0
56.0	445.0
58.0	96.0
59.0	259.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217344
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS075801 DL-2-Aminobutyric acid|AABA|Abu|DL-2-Amino-n-butyric acid|Butyrine|DL-2-Aminobutanoic acid|DL-alpha-Aminobutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCC(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QWCKQJZIFLGMSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217344
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217344
SCANS=4363
57.0	74.0
58.0	999.0
103.0	116.0
104.0	725.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217347
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS075803 DL-2-Aminobutyric acid|AABA|Abu|DL-2-Amino-n-butyric acid|Butyrine|DL-2-Aminobutanoic acid|DL-alpha-Aminobutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCC(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QWCKQJZIFLGMSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217347
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217347
SCANS=4365
30.0	54.0
41.0	127.0
57.0	231.0
58.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217377
PEPMASS=96.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS076402 3-Hydroxypyridine|3-Pyridinol|beta-Oxypyridine|Pyridin-3-ol|3-Oxopyridine|3-Pyridone|3-Pyridyl alcohol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CN=C1)O
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217377
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217377
SCANS=4380
41.0	61.0
68.0	32.0
94.0	31.0
95.0	205.0
96.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217379
PEPMASS=96.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS076403 3-Hydroxypyridine|3-Pyridinol|beta-Oxypyridine|Pyridin-3-ol|3-Oxopyridine|3-Pyridone|3-Pyridyl alcohol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CN=C1)O
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217379
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217379
SCANS=4381
39.0	39.0
40.0	140.0
41.0	342.0
67.0	41.0
68.0	115.0
78.0	66.0
95.0	202.0
96.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217381
PEPMASS=96.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS076404 3-Hydroxypyridine|3-Pyridinol|beta-Oxypyridine|Pyridin-3-ol|3-Oxopyridine|3-Pyridone|3-Pyridyl alcohol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CN=C1)O
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217381
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217381
SCANS=4382
27.0	38.0
38.0	38.0
39.0	102.0
41.0	657.0
68.0	57.0
78.0	44.0
94.0	70.0
95.0	310.0
96.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000217383
PEPMASS=96.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS076405 3-Hydroxypyridine|3-Pyridinol|beta-Oxypyridine|Pyridin-3-ol|3-Oxopyridine|3-Pyridone|3-Pyridyl alcohol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CN=C1)O
INCHI=InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000217383
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000217383
SCANS=4383
38.0	57.0
39.0	104.0
40.0	206.0
41.0	345.0
78.0	63.0
87.0	63.0
89.0	33.0
91.0	36.0
92.0	115.0
93.0	116.0
94.0	119.0
95.0	469.0
96.0	999.0
97.0	156.0
98.0	54.0
99.0	43.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000218458
PEPMASS=223.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS087701 alpha-bisabolol|dragosantol|Levomenol|6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol|Bisabola-1,12-dien-8-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=CCC(CC1)C(C)(CCC=C(C)C)O
INCHI=InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3
INCHIAUX=RGZSQWQPBWRIAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000218458
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000218458
SCANS=4928
207.0	44.0
222.0	129.0
223.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000218460
PEPMASS=223.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS087702 alpha-bisabolol|dragosantol|Levomenol|6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol|Bisabola-1,12-dien-8-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=CCC(CC1)C(C)(CCC=C(C)C)O
INCHI=InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3
INCHIAUX=RGZSQWQPBWRIAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000218460
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000218460
SCANS=4929
206.0	212.0
207.0	999.0
222.0	43.0
223.0	136.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000218462
PEPMASS=223.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS087703 alpha-bisabolol|dragosantol|Levomenol|6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol|Bisabola-1,12-dien-8-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=CCC(CC1)C(C)(CCC=C(C)C)O
INCHI=InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3
INCHIAUX=RGZSQWQPBWRIAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000218462
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000218462
SCANS=4930
73.0	110.0
191.0	106.0
206.0	299.0
207.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000218464
PEPMASS=223.22
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS087704 alpha-bisabolol|dragosantol|Levomenol|6-methyl-2-(4-methyl-3-cyclohexen-1-yl)-5-hepten-2-ol|Bisabola-1,12-dien-8-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=CCC(CC1)C(C)(CCC=C(C)C)O
INCHI=InChI=1S/C15H26O/c1-12(2)6-5-11-15(4,16)14-9-7-13(3)8-10-14/h6-7,14,16H,5,8-11H2,1-4H3
INCHIAUX=RGZSQWQPBWRIAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000218464
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000218464
SCANS=4931
72.0	65.0
73.0	533.0
133.0	123.0
189.0	49.0
190.0	249.0
191.0	999.0
206.0	278.0
207.0	725.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219019
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS095101 N,N-Dimethylglycine hydrochloride|Dmg|N,N-Dimethylaminoacetic acid hydrochloride|2-dimethylaminoacetic acid hydrochloride|N-Methylsarcosine hydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219019
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219019
SCANS=5214
58.0	139.0
103.0	32.0
104.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219021
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS095102 N,N-Dimethylglycine hydrochloride|Dmg|N,N-Dimethylaminoacetic acid hydrochloride|2-dimethylaminoacetic acid hydrochloride|N-Methylsarcosine hydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219021
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219021
SCANS=5215
57.0	63.0
58.0	999.0
103.0	92.0
104.0	188.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219025
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS095104 N,N-Dimethylglycine hydrochloride|Dmg|N,N-Dimethylaminoacetic acid hydrochloride|2-dimethylaminoacetic acid hydrochloride|N-Methylsarcosine hydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219025
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219025
SCANS=5217
29.0	52.0
44.0	42.0
57.0	78.0
58.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219027
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS095105 N,N-Dimethylglycine hydrochloride|Dmg|N,N-Dimethylaminoacetic acid hydrochloride|2-dimethylaminoacetic acid hydrochloride|N-Methylsarcosine hydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN(C)CC(=O)O
INCHI=InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
INCHIAUX=FFDGPVCHZBVARC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219027
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219027
SCANS=5218
42.0	43.0
43.0	121.0
44.0	68.0
57.0	41.0
58.0	999.0
103.0	43.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219029
PEPMASS=155.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS095201 2,5-dihydroxy benzoic acid|2,5-DHBA|DHB|2,5-Dihydroxybenzoate|2,5-Dioxybenzoic acid|Gentisic acid|Gentisate|Hydroquinonecarboxylic acid|Gensigen|Gentinatre|Gentidol|Gentalpin|Gentasol|Gentisan|Gentiso [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1O)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=CCMSLIB00000219029
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219029
SCANS=5219
113.0	295.0
114.0	999.0
137.0	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219058
PEPMASS=76.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS096101 Trimethylamine N-oxide dihydrate|TMAO|TMANO|N,N-Dimethylmethanamine oxide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)[O-]
INCHI=InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
INCHIAUX=UYPYRKYUKCHHIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219058
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219058
SCANS=5233
58.0	33.0
59.0	88.0
76.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219060
PEPMASS=76.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS096102 Trimethylamine N-oxide dihydrate|TMAO|TMANO|N,N-Dimethylmethanamine oxide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)[O-]
INCHI=InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
INCHIAUX=UYPYRKYUKCHHIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219060
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219060
SCANS=5234
57.0	152.0
58.0	731.0
59.0	999.0
75.0	47.0
76.0	319.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219062
PEPMASS=76.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS096103 Trimethylamine N-oxide dihydrate|TMAO|TMANO|N,N-Dimethylmethanamine oxide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)[O-]
INCHI=InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
INCHIAUX=UYPYRKYUKCHHIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219062
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219062
SCANS=5235
57.0	62.0
58.0	999.0
59.0	429.0
60.0	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219063
PEPMASS=76.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS096104 Trimethylamine N-oxide dihydrate|TMAO|TMANO|N,N-Dimethylmethanamine oxide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)[O-]
INCHI=InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3
INCHIAUX=UYPYRKYUKCHHIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219063
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219063
SCANS=5236
57.0	196.0
58.0	999.0
59.0	438.0
60.0	53.0
76.0	288.0
77.0	64.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219101
PEPMASS=123.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS096901 Benzoic acid|Benzoate|Benthic Acid|phenylformic acid|Carboxybenzene|Dracylic acid|Benzen carboxilic acid|Benzeneformic acid|Benzenemethanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)C(=O)O
INCHI=InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
INCHIAUX=WPYMKLBDIGXBTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219101
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219101
SCANS=5255
81.0	31.0
122.0	109.0
123.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219125
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS097601 L-2-Aminobutyric acid|AABA|2-ABU|L-2-Aminobutyrate|L-alpha-Aminobutyric acid|L-Butyrine|(S)-2-Aminobutyric acid|(S)-2-Aminobutanoate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCC(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QWCKQJZIFLGMSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219125
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219125
SCANS=5267
57.0	108.0
58.0	999.0
103.0	58.0
104.0	725.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219128
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS097602 L-2-Aminobutyric acid|AABA|2-ABU|L-2-Aminobutyrate|L-alpha-Aminobutyric acid|L-Butyrine|(S)-2-Aminobutyric acid|(S)-2-Aminobutanoate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCC(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QWCKQJZIFLGMSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219128
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219128
SCANS=5268
57.0	48.0
58.0	999.0
104.0	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219129
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS097603 L-2-Aminobutyric acid|AABA|2-ABU|L-2-Aminobutyrate|L-alpha-Aminobutyric acid|L-Butyrine|(S)-2-Aminobutyric acid|(S)-2-Aminobutanoate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCC(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QWCKQJZIFLGMSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219129
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219129
SCANS=5269
41.0	211.0
57.0	230.0
58.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219131
PEPMASS=104.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS097605 L-2-Aminobutyric acid|AABA|2-ABU|L-2-Aminobutyrate|L-alpha-Aminobutyric acid|L-Butyrine|(S)-2-Aminobutyric acid|(S)-2-Aminobutanoate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCC(C(=O)O)N
INCHI=InChI=1S/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)
INCHIAUX=QWCKQJZIFLGMSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219131
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219131
SCANS=5270
40.0	65.0
41.0	93.0
43.0	167.0
57.0	110.0
58.0	999.0
99.0	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219344
PEPMASS=104.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS101602 Choline chloride|2-Hydroxyethyl trimethylammonium|Bilineurine|2-Hydroxy-N,N,N-trimethylethanaminium|Bilineurin|Hepacholine|Lipotril [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CCO
INCHI=InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
INCHIAUX=OEYIOHPDSNJKLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219344
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219344
SCANS=5379
44.0	57.0
45.0	230.0
58.0	42.0
59.0	122.0
60.0	416.0
103.0	134.0
104.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219346
PEPMASS=104.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS101603 Choline chloride|2-Hydroxyethyl trimethylammonium|Bilineurine|2-Hydroxy-N,N,N-trimethylethanaminium|Bilineurin|Hepacholine|Lipotril [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CCO
INCHI=InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
INCHIAUX=OEYIOHPDSNJKLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219346
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219346
SCANS=5380
44.0	312.0
45.0	999.0
58.0	296.0
59.0	222.0
60.0	700.0
103.0	35.0
104.0	393.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219348
PEPMASS=104.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS101604 Choline chloride|2-Hydroxyethyl trimethylammonium|Bilineurine|2-Hydroxy-N,N,N-trimethylethanaminium|Bilineurin|Hepacholine|Lipotril [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CCO
INCHI=InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
INCHIAUX=OEYIOHPDSNJKLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219348
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219348
SCANS=5381
44.0	288.0
45.0	999.0
57.0	218.0
58.0	328.0
60.0	764.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219386
PEPMASS=118.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS102501 Glycocyamine|Guanidineacetic acid|Guanidoacetate|Guanidinoacetate|N-Amidinoglycine|N-Amidinoglycine|N-Guanylglycine|Betacyamine|Betasyamine|Glykocyamin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(=O)O)N=C(N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219386
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219386
SCANS=5400
76.0	39.0
101.0	46.0
117.0	129.0
118.0	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000219388
PEPMASS=118.08
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-Flow-injection QqQ/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PS102502 Glycocyamine|Guanidineacetic acid|Guanidoacetate|Guanidinoacetate|N-Amidinoglycine|N-Amidinoglycine|N-Guanylglycine|Betacyamine|Betasyamine|Glykocyamin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(=O)O)N=C(N)N
INCHI=InChI=1S/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000219388
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000219388
SCANS=5401
29.0	116.0
30.0	465.0
42.0	101.0
43.0	264.0
55.0	41.0
71.0	114.0
72.0	999.0
73.0	187.0
75.0	125.0
76.0	698.0
100.0	110.0
101.0	352.0
116.0	68.0
117.0	243.0
118.0	759.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220708
PEPMASS=130.1
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100043 1-Amino-1-cyclopentanecarboxylic acid|acpc|Cycloleucine|Cycloleucin|1-aminocyclopentane-1-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CCC(C1)(C(=O)O)N
INCHI=InChI=1/C6H11NO2/c7-6(5(8)9)3-1-2-4-6/h1-4,7H2,(H,8,9)/f/h8H
INCHIAUX=NILQLFBWTXNUOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220708
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220708
SCANS=6068
67.053101	464.0
84.032501	76.0
84.0522	62.0
84.077599	999.0
95.046799	153.0
129.373001	65.0
130.002396	61.0
130.086899	392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220710
PEPMASS=179.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100060 4-Hydroxy-3-methoxycinnamaldehyde|Coniferyl aldehyde|Coniferaldehyde|Ferulaldehyde|(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enal [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=C(C=CC(=C1)C=CC=O)O
INCHI=InChI=1/C10H10O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-7,12H,1H3/b3-2+
INCHIAUX=DKZBBWMURDFHNE-NSCUHMNNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220710
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220710
SCANS=6069
65.040199	95.0
77.040199	107.0
79.055496	178.0
91.055496	766.0
105.071404	206.0
107.051201	167.0
118.042702	209.0
119.050598	688.0
133.066101	238.0
136.053894	189.0
146.038193	258.0
147.045807	999.0
161.061493	612.0
179.070801	754.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220714
PEPMASS=195.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100113 4-Hydroxy-3-methoxycinnamic acid|Ferulic acid|trans-ferulate|3-Methoxy-4-hydroxy-trans-cinnamate|(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=C(C=CC(=C1)C=CC(=O)O)O
INCHI=InChI=1/C10H10O4/c1-14-9-6-7(2-4-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+/f/h12H
INCHIAUX=KSEBMYQBYZTDHS-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220714
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220714
SCANS=6071
145.032394	238.0
149.061401	138.0
177.054398	727.0
194.994904	128.0
195.065704	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220716
PEPMASS=336.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100130 N-6-(delta-2-Isopentenyl)adenosine hemihydrate|2iP Riboside|Riboprine|Isopentenyladenosine|Dimethylallyladenosine|N-Isopentenyladenosine|2iPA|Isopentenyl adenine riboside|N6-(gamma,gamma-Dimethylallyl [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)C
INCHI=InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1/f/h16H
INCHIAUX=USVMJSALORZVDV-SDBHATRESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220716
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220716
SCANS=6072
69.0765	330.0
119.043999	353.0
136.065903	999.0
136.356293	456.0
136.415497	448.0
148.070206	822.0
204.127701	487.0
204.483505	231.0
204.562103	267.0
336.167114	215.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220718
PEPMASS=214.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100170 (+-)-Baclofen|Lioresal|Kemstro|Baclon|Gabalon|beta-(Aminomethyl)-p-chlorohydrocinnamic acid|gamma-amino-beta-(p-chlorophenyl)butyric acid|(+/-)-beta-(Aminomethyl)-4-chlorobenzenepropanoic acid|4-amino [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C(CC(=O)O)CN)Cl
INCHI=InChI=1/C10H12ClNO2/c11-9-3-1-7(2-4-9)8(6-12)5-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/f/h13H
INCHIAUX=KPYSYYIEGFHWSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220718
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220718
SCANS=6073
151.030106	55.0
197.035706	62.0
214.059906	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220724
PEPMASS=181.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100210 1,10-Phenanthroline monohydrate|o-Phenanthroline Monohydrate|1,10-phenanthroline [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1
INCHI=InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220724
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220724
SCANS=6076
127.055199	51.0
154.065994	101.0
181.076508	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220727
PEPMASS=181.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100213 1,10-Phenanthroline monohydrate|o-Phenanthroline Monohydrate|1,10-phenanthroline [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC2=C(C3=C(C=CC=N3)C=C2)N=C1
INCHI=InChI=1/C12H8N2/c1-3-9-5-6-10-4-2-8-14-12(10)11(9)13-7-1/h1-8H
INCHIAUX=DGEZNRSVGBDHLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220727
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220727
SCANS=6077
77.040298	133.0
101.040802	83.0
126.049103	88.0
127.055901	516.0
128.052094	151.0
152.050598	72.0
153.059296	112.0
154.067596	765.0
179.062302	227.0
181.078598	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220731
PEPMASS=177.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100330 4-Methylumbelliferone|4-MU|7-Hydroxy-4-methylcoumarin|beta-Methylumbelliferone|Hymecromone|Cholestil|7-hydroxy-4-methylchromen-2-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=CC(=O)OC2=C1C=CC(=C2)O
INCHI=InChI=1/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=CCMSLIB00000220731
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220731
SCANS=6079
77.041	215.0
91.056503	110.0
93.072304	91.0
103.0569	191.0
105.072304	233.0
121.067497	237.0
177.055099	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220733
PEPMASS=177.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100340 Serotonin hydrochloride|5-HT|5-Hydoxytryptamine hydrochloride|3-(2-Aminoethyl)-5-hydroxyindole hydrochloride|Enteramine|3-(2-aminoethyl)-1H-indol-5-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC2=C(C=C1O)C(=CN2)CCN
INCHI=InChI=1/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220733
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220733
SCANS=6080
160.075806	485.0
176.954102	73.0
177.101395	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220735
PEPMASS=177.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100343 Serotonin hydrochloride|5-HT|5-Hydoxytryptamine hydrochloride|3-(2-Aminoethyl)-5-hydroxyindole hydrochloride|Enteramine|3-(2-aminoethyl)-1H-indol-5-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC2=C(C=C1O)C(=CN2)CCN
INCHI=InChI=1/C10H12N2O/c11-4-3-7-6-12-10-2-1-8(13)5-9(7)10/h1-2,5-6,12-13H,3-4,11H2
INCHIAUX=QZAYGJVTTNCVMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220735
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220735
SCANS=6081
160.0746	999.0
176.949997	64.0
176.985397	77.0
177.021103	67.0
177.065201	101.0
177.096497	639.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220738
PEPMASS=126.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100353 5-Methylcytosine hydrochloride|4-Amino-2-hydroxy-5-methylpyrimidine Hydrochloride|4-amino-5-methyl-3H-pyrimidin-2-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=C(NC(=O)N=C1)N
INCHI=InChI=1/C5H7N3O/c1-3-2-7-5(9)8-4(3)6/h2H,1H3,(H3,6,7,8,9)/f/h8H,6H2
INCHIAUX=LRSASMSXMSNRBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220738
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220738
SCANS=6083
83.056999	160.0
109.034698	123.0
126.064301	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220748
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100420 Anthranilic acid|2-AA|o???Aminobenzoic Acid|Vitamin L1|2-Carboxyaniline|2-aminobenzoate|2-aminobenzoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C(=C1)C(=O)O)N
INCHI=InChI=1/C7H7NO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H
INCHIAUX=RWZYAGGXGHYGMB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220748
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220748
SCANS=6088
65.039902	109.0
92.050201	354.0
120.043999	999.0
138.055496	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220750
PEPMASS=103.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100440 Cadaverine|1,5-Pentanediamine|1,5-Diaminopentane|Pentamethylenediamine|pentane-1,5-diamine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN)CCN
INCHI=InChI=1/C5H14N2/c6-4-2-1-3-5-7/h1-7H2
INCHIAUX=VHRGRCVQAFMJIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220750
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220750
SCANS=6089
86.095497	114.0
103.091103	56.0
103.121201	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220756
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100510 L-Histidine|L-His|L-alpha-Amino-beta-imidazolepropionic Acid|Glyoxaline-5-alanine|(S)-2-Amino-3-(4-imidazolyl)propionic acid|(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(NC=N1)CC(C(=O)O)N
INCHI=InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1/f/h9-10H
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220756
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220756
SCANS=6092
110.072403	73.0
155.970093	15.0
155.991196	12.0
156.077301	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220758
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100513 L-Histidine|L-His|L-alpha-Amino-beta-imidazolepropionic Acid|Glyoxaline-5-alanine|(S)-2-Amino-3-(4-imidazolyl)propionic acid|(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(NC=N1)CC(C(=O)O)N
INCHI=InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1/f/h9-10H
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220758
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220758
SCANS=6093
83.061798	128.0
110.070602	300.0
156.077194	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220759
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100520 L-Leucine, (Cell Culture Reagent, Crystalline)|L-Leu|L-2-Amino-4-methylvaleric Acid|L-alpha-Aminoisocaproic acid|(S)-2-Amino-4-methylpentanoic acid|(2S)-2-amino-4-methylpentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)CC(C(=O)O)N
INCHI=InChI=1/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1/f/h8H
INCHIAUX=ROHFNLRQFUQHCH-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220759
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220759
SCANS=6094
111.018204	363.0
112.016296	77.0
131.531296	239.0
132.100693	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220769
PEPMASS=205.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100553 L-Tryptophane|L-Trp|L-alpha-Amino-3-indolepropionic Acid|3-beta-Indolylalanine|(S)-2-Amino-3-(3-indolyl)propionic acid|(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C2C(=C1)C(=CN2)CC(C(=O)O)N
INCHI=InChI=1/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1/f/h14H
INCHIAUX=QIVBCDIJIAJPQS-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220769
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220769
SCANS=6099
146.0634	308.0
159.0952	153.0
188.0755	629.0
205.097702	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220773
PEPMASS=182.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100563 L-Tyrosine|L-Tyr|(-)-alpha-Amino-p-hydroxyhydrocinnamic acid|4-Hydroxyphenylalanine|L-2-Amino-3-p-hydroxyphenylpropanoic acid|(S)-2-Amino-3-(4-hydroxyphenyl)propionic acid|(2S)-2-amino-3-(4-hydroxyphe [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1CC(C(=O)O)N)O
INCHI=InChI=1/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1/f/h12H
INCHIAUX=OUYCCCASQSFEME-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220773
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220773
SCANS=6101
123.0476	215.0
136.080597	500.0
165.059906	121.0
181.999802	99.0
182.081696	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220775
PEPMASS=113.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100610 Uracil|2,4-Dihydroxypyrimidine|2,4(1H,3H)-Pyrimidinedione|2,4-Pyrimidinediol|1H-pyrimidine-2,4-dione [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CNC(=O)NC1=O
INCHI=InChI=1/C4H4N2O2/c7-3-1-2-5-4(8)6-3/h1-2H,(H2,5,6,7,8)/f/h5-6H
INCHIAUX=ISAKRJDGNUQOIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220775
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220775
SCANS=6102
92.502602	78.0
112.516701	85.0
113.033897	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220779
PEPMASS=177.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100700 7-Hydroxy-4-methylcoumarin|4-MU|4-Methylumbelliferone|beta-Methylumbelliferone|Hymecromone|Cholestil|7-hydroxy-4-methylchromen-2-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=CC(=O)OC2=C1C=CC(=C2)O
INCHI=InChI=1/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=CCMSLIB00000220779
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220779
SCANS=6104
77.0411	222.0
79.056702	99.0
91.056702	116.0
93.072304	94.0
103.056999	209.0
105.072701	244.0
121.068001	232.0
177.055099	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220783
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100713 Calcium (+)-pantothenate|Vitamin B5|D-Pantothenic Acid|(R)-Pantothenate|(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)(CO)C(C(=O)NCCC(=O)O)O
INCHI=InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220783
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220783
SCANS=6106
90.057297	306.0
103.078201	112.0
220.1185	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220785
PEPMASS=209.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100720 Chalcone|Benzalacetophenone|1,3-Diphenyl-2-propenone|Phenyl styryl ketone|(E)-1,3-di(phenyl)prop-2-en-1-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)C=CC(=O)C2=CC=CC=C2
INCHI=InChI=1/C15H12O/c16-15(14-9-5-2-6-10-14)12-11-13-7-3-1-4-8-13/h1-12H/b12-11+
INCHIAUX=DQFBYFPFKXHELB-VAWYXSNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220785
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220785
SCANS=6107
77.041199	402.0
103.056602	972.0
105.036301	328.0
131.050995	999.0
209.096603	531.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220787
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100740 D(+)-Galactosamine hydrochloride|2-Amino-3-deoxy-D-galactose Hydrochloride|D-Chondrosamine hydrochloride|(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C1C(C(C(C(O1)O)N)O)O)O
INCHI=InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-GASJEMHNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220787
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220787
SCANS=6108
72.043297	65.0
162.072495	196.0
180.081696	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220789
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100743 D(+)-Galactosamine hydrochloride|2-Amino-3-deoxy-D-galactose Hydrochloride|D-Chondrosamine hydrochloride|(3R,4R,5R,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C1C(C(C(C(O1)O)N)O)O)O
INCHI=InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4+,5-,6?/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-GASJEMHNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220789
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220789
SCANS=6109
72.044899	434.0
162.074203	204.0
179.969299	103.0
180.002197	105.0
180.081696	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220795
PEPMASS=96.0449
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100800 2-Hydroxypyridine|2(1H)-Pyridone|2-Pyridinol|2-Oxopyridine|2-Pyridinol|1H-pyridin-2-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=O)NC=C1
INCHI=InChI=1/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7)/f/h6H
INCHIAUX=UBQKCCHYAOITMY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220795
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220795
SCANS=6112
78.033897	17.0
95.9478	9.0
96.013397	20.0
96.044899	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220797
PEPMASS=157.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100810 3-Indolylacetonitrile|Indole-3-acetonitrile|3-(Cyanomethyl)indole|2-(1H-indol-3-yl)acetonitrile [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C2C(=C1)C(=CN2)CC#N
INCHI=InChI=1/C10H8N2/c11-6-5-8-7-12-10-4-2-1-3-9(8)10/h1-4,7,12H,5H2
INCHIAUX=DMCPFOBLJMLSNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220797
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220797
SCANS=6113
74.941902	225.0
90.048599	78.0
99.512901	74.0
115.968597	406.0
117.0606	660.0
130.068298	999.0
131.070801	67.0
155.065506	114.0
156.068695	444.0
157.078003	256.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220801
PEPMASS=102.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100890 Hexylamine|1-Aminohexane|1-Hexanamine|hexan-1-amine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCCN
INCHI=InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220801
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220801
SCANS=6115
57.071701	67.0
85.102303	337.0
102.128197	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220803
PEPMASS=102.128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100893 Hexylamine|1-Aminohexane|1-Hexanamine|hexan-1-amine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCCN
INCHI=InChI=1/C6H15N/c1-2-3-4-5-6-7/h2-7H2,1H3
INCHIAUX=BMVXCPBXGZKUPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220803
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220803
SCANS=6116
57.071701	67.0
85.102303	337.0
102.128197	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220807
PEPMASS=146.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100910 Indole-3-carboxyaldehyde|Indole-3-aldehyde|3-Formylindole|1H-indole-3-carbaldehyde|beta-Indolylaldehyde|Indole-3-carboxaldehyde|1H-indole-3-carbaldehyde [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C2C(=C1)C(=CN2)C=O
INCHI=InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
INCHIAUX=OLNJUISKUQQNIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220807
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220807
SCANS=6118
65.040001	27.0
89.040298	27.0
90.0485	35.0
91.055603	509.0
117.058998	177.0
118.065201	999.0
146.060593	346.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220809
PEPMASS=297.316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100970 Phytol,mixture of isomers|3,7,11,15-Tetramethyl-2-hexadecen-1-ol|(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-en-1-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)CCCC(C)CCCC(C)CCCC(=CCO)C
INCHI=InChI=1/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
INCHIAUX=BOTWFXYSPFMFNR-PYDDKJGSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220809
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220809
SCANS=6119
73.047401	249.0
178.963394	35.0
179.000198	41.0
191.000702	146.0
192.980301	106.0
205.017105	83.0
207.031204	115.0
248.988007	350.0
265.019409	304.0
276.930908	49.0
281.0495	999.0
297.078491	39.0
299.061401	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220814
PEPMASS=169.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT100993 Pyridoxamine dihydrochloride|Pyridoxylamine dihydrochloride|4-(Aminomethyl)-5-hydroxy-6-methyl-3-pyridinemethanol dihydrochloride|4-(aminomethyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=NC=C(C(=C1O)CN)CO
INCHI=InChI=1/C8H12N2O2/c1-5-8(12)7(2-9)6(4-11)3-10-5/h3,11-12H,2,4,9H2,1H3
INCHIAUX=NHZMQXZHNVQTQA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220814
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220814
SCANS=6121
134.059906	240.0
152.070007	634.0
169.014893	67.0
169.094604	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220817
PEPMASS=133.065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101040 trans-Cinnamaldehyde|trans-3-Phenyl-2-propenal|trans-Phenylacrolein|trans-Phenylacrylaldehyde|(E)-3-phenylprop-2-enal [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)C=CC=O
INCHI=InChI=1/C9H8O/c10-8-4-7-9-5-2-1-3-6-9/h1-8H/b7-4+
INCHIAUX=KJPRLNWUNMBNBZ-QPJJXVBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220817
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220817
SCANS=6123
55.019501	116.0
77.039803	212.0
79.055496	167.0
91.0541	113.0
103.055199	208.0
105.070702	385.0
115.054497	999.0
117.961197	72.0
133.065308	699.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220819
PEPMASS=149.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101050 trans-Cinnamic acid|Zimtsaeure|3-Phenylpropenoic Acid|trans-3-Phenylacrylic acid|trans-3-Benzenepropenoic Acid|trans-beta-Carboxystyrene|(E)-3-phenylprop-2-enoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)C=CC(=O)O
INCHI=InChI=1/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/f/h10H
INCHIAUX=WBYWAXJHAXSJNI-VOTSOKGWSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220819
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220819
SCANS=6124
131.051193	100.0
149.007401	103.0
149.055496	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220825
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101070 4-Aminobenzoic acid|PABA|ABEE|Vitamin Bx|Vitamin H1|gamma-Aminobenzoic acid|1-Amino-4-carboxybenzene|4-Aminobenzoate|Paraminol|4-Carboxyaniline|Amben|4-aminobenzoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C(=O)O)N
INCHI=InChI=1/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)/f/h9H
INCHIAUX=ALYNCZNDIQEVRV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220825
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220825
SCANS=6127
77.040398	405.0
94.067001	407.0
138.055496	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220835
PEPMASS=260.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101193 D-Glucosamine-6-phosphate sodium salt|2-amino-2-deoxy-6-O-phosphono-alpha-D-glucopyranose|[(2R,3S,4R,5R,6S)-5-amino-3,4,6-trihydroxyoxan-2-yl]methyl dihydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C1C(C(C(C(O1)O)N)O)O)OP(=O)(O)O
INCHI=InChI=1/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4-,5-,6+/m1/s1/f/h11-12H
INCHIAUX=XHMJOUIAFHJHBW-UKFBFLRUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220835
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220835
SCANS=6132
84.047203	253.0
98.066002	103.0
108.051102	168.0
126.060303	736.0
144.071594	364.0
206.027405	308.0
224.0401	175.0
242.057907	100.0
259.953308	129.0
260.053497	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220841
PEPMASS=112.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101260 Histamine|2-(4-Imidazolyl)ethylamine|2-Imidazol-4-ylethylamine|1H-Imidazole-4-ethanamine|Eramine|beta.-Imidazolyl-4-ethylamine|beta-Aminoethylglyoxaline|Eramin|Ergamine|Ergotidine|Theramine|2-(3H-imid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(NC=N1)CCN
INCHI=InChI=1/C5H9N3/c6-2-1-5-3-7-4-8-5/h3-4H,1-2,6H2,(H,7,8)/f/h8H
INCHIAUX=NTYJJOPFIAHURM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220841
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220841
SCANS=6135
95.0597	42.0
112.026901	35.0
112.087402	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220845
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101273 L-Carnosine|beta-Ala-His|beta-Alanyl-L-histidine|L-Ignotine|(2S)-2-(3-aminopropanoylamino)-3-(3H-imidazol-4-yl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
INCHI=InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1/f/h12-13,15H
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220845
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220845
SCANS=6137
110.073898	254.0
156.0802	434.0
210.092804	95.0
227.114395	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220851
PEPMASS=399.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101330 S-(5'-Adenosyl)-L-methionine chloride|AdoMet|SAM chloride|Active methionine|(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]butanoate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O
INCHI=InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2
INCHIAUX=MEFKEPWMEQBLKI-AIRLBKTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220851
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220851
SCANS=6140
250.097107	139.0
398.672791	65.0
398.842987	53.0
398.920807	60.0
399.008698	105.0
399.047791	102.0
399.147186	999.0
400.151886	68.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220853
PEPMASS=163.123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101360 (-)-Nicotine|beta-Pyridyl-alpha-N-methylpyrrolidine|3-[(2S)-1-methylpyrrolidin-2-yl]pyridine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1CCCC1C2=CN=CC=C2
INCHI=InChI=1/C10H14N2/c1-12-7-3-5-10(12)9-4-2-6-11-8-9/h2,4,6,8,10H,3,5,7H2,1H3/t10-/m0/s1
INCHIAUX=SNICXCGAKADSCV-JTQLQIEISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220853
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220853
SCANS=6141
80.0522	109.0
84.083504	195.0
106.068298	363.0
117.0606	738.0
120.084602	170.0
130.068298	999.0
132.083694	764.0
163.123505	853.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220856
PEPMASS=126.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101390 2-Aminoethylphosphonic acid|2-AEP|Ciliatine|Phosphonoethylamine|2-aminoethylphosphonic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CP(=O)(O)O)N
INCHI=InChI=1/C2H8NO3P/c3-1-2-7(4,5)6/h1-3H2,(H2,4,5,6)/f/h4-5H
INCHIAUX=QQVDJLLNRSOCEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220856
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220856
SCANS=6143
84.960403	103.0
125.983803	279.0
126.031998	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220860
PEPMASS=252.11
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101403 2'-Deoxyadenosine monohydrate|dA|2'-Deoxy-A|Adenine deoxyriboside|9-(2-Deoxy-beta-D-ribofuranosyl)adenine|(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC1N2C=NC3=C2N=CN=C3N)CO)O
INCHI=InChI=1/C10H13N5O3/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(17)6(2-16)18-7/h3-7,16-17H,1-2H2,(H2,11,12,13)/t5-,6+,7+/m0/s1/f/h11H2
INCHIAUX=OLXZPDWKRNYJJZ-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220860
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220860
SCANS=6145
117.057404	158.0
136.065094	999.0
252.109604	488.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220862
PEPMASS=412.042
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101410 2'-Deoxyadenosine-5'-diphosphate sodium salt|dADP|2'-Deoxy-ADP|[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)OP(=O)(O)O)O
INCHI=InChI=1/C10H15N5O9P2/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(23-7)2-22-26(20,21)24-25(17,18)19/h3-7,16H,1-2H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18,20H,11H2
INCHIAUX=DAEAPNUQQAICNR-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220862
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220862
SCANS=6146
411.065186	667.0
411.115387	999.0
411.162598	443.0
411.55069	101.0
411.77121	93.0
411.850098	105.0
411.918915	125.0
411.963715	156.0
412.042297	464.0
412.080811	389.0
412.129089	331.0
413.056305	125.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220866
PEPMASS=332.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101423 2'-Deoxyadenosine-5'-monophosphate|dAMP|2'-Deoxy-AMP|2'-Deoxyadenylic acid|[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC1N2C=NC3=C2N=CN=C3N)COP(=O)(O)O)O
INCHI=InChI=1/C10H14N5O6P/c11-9-8-10(13-3-12-9)15(4-14-8)7-1-5(16)6(21-7)2-20-22(17,18)19/h3-7,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h17-18H,11H2
INCHIAUX=KHWCHTKSEGGWEX-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220866
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220866
SCANS=6148
81.035698	203.0
136.065308	999.0
332.075989	778.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220870
PEPMASS=228.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101443 2'-Deoxycytidine|dC|dCYD|2'-Deoxy-CYD|Cytosine deoxyriboside|4-amino-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC1N2C=CC(=NC2=O)N)CO)O
INCHI=InChI=1/C9H13N3O4/c10-7-1-2-12(9(15)11-7)8-3-5(14)6(4-13)16-8/h1-2,5-6,8,13-14H,3-4H2,(H2,10,11,15)/t5-,6+,8+/m0/s1/f/h10H2
INCHIAUX=CKTSBUTUHBMZGZ-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220870
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220870
SCANS=6150
112.053596	999.0
117.058197	258.0
228.098404	504.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220872
PEPMASS=388.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101450 2'-Deoxycytidine-5'-diphosphate sodium salt [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O
INCHI=InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
INCHIAUX=FTDHDKPUHBLBTL-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220872
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220872
SCANS=6151
105.0895	575.0
106.092903	77.0
121.086304	75.0
387.248108	999.0
388.251312	492.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220874
PEPMASS=388.031
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101453 2'-Deoxycytidine-5'-diphosphate sodium salt [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC1N2C=CC(=NC2=O)N)COP(=O)(O)OP(=O)(O)O)O
INCHI=InChI=1S/C9H15N3O10P2/c10-7-1-2-12(9(14)11-7)8-3-5(13)6(21-8)4-20-24(18,19)22-23(15,16)17/h1-2,5-6,8,13H,3-4H2,(H,18,19)(H2,10,11,14)(H2,15,16,17)/t5-,6+,8+/m0/s1
INCHIAUX=FTDHDKPUHBLBTL-SHYZEUOFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220874
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220874
SCANS=6152
105.077797	999.0
106.082497	149.0
121.072998	146.0
387.198792	373.0
388.200806	197.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220876
PEPMASS=333.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101480 2'-Deoxyinosine-5'-monophosphate sodium salt|dIMP|2'-Deoxy-IMP|[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)O)O
INCHI=InChI=1/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h11,17-18H
INCHIAUX=PHNGFPPXDJJADG-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220876
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220876
SCANS=6153
81.034302	88.0
137.0466	772.0
217.072006	133.0
332.852386	65.0
333.059998	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220878
PEPMASS=333.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101483 2'-Deoxyinosine-5'-monophosphate sodium salt|dIMP|2'-Deoxy-IMP|[(2R,3S,5R)-3-hydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC1N2C=NC3=C2NC=NC3=O)COP(=O)(O)O)O
INCHI=InChI=1/C10H13N4O7P/c15-5-1-7(21-6(5)2-20-22(17,18)19)14-4-13-8-9(14)11-3-12-10(8)16/h3-7,15H,1-2H2,(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1/f/h11,17-18H
INCHIAUX=PHNGFPPXDJJADG-RRKCRQDMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220878
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220878
SCANS=6154
81.037903	235.0
137.049606	999.0
217.080994	100.0
333.059998	261.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220880
PEPMASS=198.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101550 3,4-Dihydroxy-L-phenylalanine|L-DOPA|L-3-Hydroxytyrosine|Levodopa|3-(3,4-Dihydroxyphenyl)-L-alanine|(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1CC(C(=O)O)N)O)O
INCHI=InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/f/h13H
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220880
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220880
SCANS=6155
152.071701	104.0
181.049606	60.0
198.076599	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220882
PEPMASS=198.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101553 3,4-Dihydroxy-L-phenylalanine|L-DOPA|L-3-Hydroxytyrosine|Levodopa|3-(3,4-Dihydroxyphenyl)-L-alanine|(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1CC(C(=O)O)N)O)O
INCHI=InChI=1/C9H11NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6,11-12H,3,10H2,(H,13,14)/t6-/m0/s1/f/h13H
INCHIAUX=WTDRDQBEARUVNC-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220882
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220882
SCANS=6156
107.054901	104.0
139.0439	240.0
152.072495	591.0
181.050293	117.0
197.939102	116.0
197.979507	93.0
198.076599	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220884
PEPMASS=225.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101560 Sinapic acid|SA|Sin|Sinapate|Sinapinic acid|3,5-dimethoxy-4-hydroxycinnamic acid|4-Hydroxy-3,5-dimethoxy-cinnamic acid|(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1O)OC)C=CC(=O)O
INCHI=InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+/f/h12H
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220884
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220884
SCANS=6157
91.060303	273.0
119.057503	210.0
147.053406	168.0
175.049805	253.0
193.011093	471.0
207.076706	354.0
208.045807	205.0
209.043198	999.0
225.076294	187.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220888
PEPMASS=688.157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101593 3'-Dephosphocoenzyme A|dephospho CoA|[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[3-hydroxy-2,2-dimethyl-4-oxo-4-[[3-oxo-3-(2-sulfanylethylamino)propyl]amino]butoxy]p [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)(COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O)C(C(=O)NCCC(=O)NCCS)O
INCHI=InChI=1/C21H35N7O13P2S/c1-21(2,16(32)19(33)24-4-3-12(29)23-5-6-44)8-39-43(36,37)41-42(34,35)38-7-11-14(30)15(31)20(40-11)28-10-27-13-17(22)25-9-26-18(13)28/h9-11,14-16,20,30-32,44H,3-8H2,1-2H3,(H,23,29)(H,24,33)(H,34,35)(H,36,37)(H2,22,25,26)/t11-,14-,15-,16?,20-/m1/s1/f/h23-24,34,36H,22H2
INCHIAUX=KDTSHFARGAKYJN-DRCCLKDXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220888
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220888
SCANS=6159
261.126892	200.0
687.836487	90.0
687.919189	128.0
687.981506	151.0
688.156677	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220889
PEPMASS=225.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101600 3-Hydroxy-DL-kynurenine|DL-3-Hydroxykynurenine|alpha,2-Diamino-3-hydroxy-gamma-oxobenzenebutanoic acid|3-(3-hydroxyanthraniloyl)alanine|2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N
INCHI=InChI=1/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/f/h15H
INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220889
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220889
SCANS=6160
208.069702	115.0
224.075897	132.0
225.087494	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220891
PEPMASS=225.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101603 3-Hydroxy-DL-kynurenine|DL-3-Hydroxykynurenine|alpha,2-Diamino-3-hydroxy-gamma-oxobenzenebutanoic acid|3-(3-hydroxyanthraniloyl)alanine|2-amino-4-(2-amino-3-hydroxyphenyl)-4-oxobutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C(=C1)O)N)C(=O)CC(C(=O)O)N
INCHI=InChI=1/C10H12N2O4/c11-6(10(15)16)4-8(14)5-2-1-3-7(13)9(5)12/h1-3,6,13H,4,11-12H2,(H,15,16)/f/h15H
INCHIAUX=VCKPUUFAIGNJHC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220891
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220891
SCANS=6161
110.070602	128.0
136.046997	91.0
152.089203	200.0
208.077698	260.0
208.956802	145.0
209.049896	666.0
224.744598	92.0
224.929794	90.0
224.978302	147.0
224.998398	106.0
225.087494	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220893
PEPMASS=146.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101630 Acetylcholine chloride|Ach|2-Acetoxyethyltrimethylammonium chloride|Acetylcholinium chloride|Aceolinc|Arterocholine|Miochol|Ovisot|2-acetyloxyethyl-trimethylazanium [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=O)OCC[N+](C)(C)C
INCHI=InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220893
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220893
SCANS=6162
87.0457	105.0
145.959106	11.0
146.118103	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220895
PEPMASS=146.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101633 Acetylcholine chloride|Ach|2-Acetoxyethyltrimethylammonium chloride|Acetylcholinium chloride|Aceolinc|Arterocholine|Miochol|Ovisot|2-acetyloxyethyl-trimethylazanium [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=O)OCC[N+](C)(C)C
INCHI=InChI=1/C7H16NO2/c1-7(9)10-6-5-8(2,3)4/h5-6H2,1-4H3/q+1
INCHIAUX=OIPILFWXSMYKGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220895
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220895
SCANS=6163
87.044197	999.0
146.064804	60.0
146.118103	905.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220897
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101650 Adenosine-3',5'-cyclicmonophosphate|cAMP|Cyclic AMP|Adenosine 3???,5???-cyclophosphate|Cyclic-3',5'-adenylic acid|(1S,6R,8R,9R)-8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicycl [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O
INCHI=InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h17H,11H2
INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220897
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220897
SCANS=6164
136.063202	94.0
329.891113	26.0
330.060303	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220899
PEPMASS=330.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101653 Adenosine-3',5'-cyclicmonophosphate|cAMP|Cyclic AMP|Adenosine 3???,5???-cyclophosphate|Cyclic-3',5'-adenylic acid|(1S,6R,8R,9R)-8-(6-aminopurin-9-yl)-3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicycl [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C2C(C(C(O2)N3C=NC4=C3N=CN=C4N)O)OP(=O)(O1)O
INCHI=InChI=1/C10H12N5O6P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7-4(20-10)1-19-22(17,18)21-7/h2-4,6-7,10,16H,1H2,(H,17,18)(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h17H,11H2
INCHIAUX=IVOMOUWHDPKRLL-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220899
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220899
SCANS=6165
136.064804	332.0
329.885712	54.0
329.974915	92.0
330.060303	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220902
PEPMASS=590.09
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101663 Adenosine-5'-diphospho-glucose disodium salt|ADPG|ADP-glc|ADP-Glucose|[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hy [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O
INCHI=InChI=1/C16H25N5O15P2/c17-13-7-14(19-3-18-13)21(4-20-7)15-11(26)9(24)6(33-15)2-32-37(28,29)36-38(30,31)35-16-12(27)10(25)8(23)5(1-22)34-16/h3-6,8-12,15-16,22-27H,1-2H2,(H,28,29)(H,30,31)(H2,17,18,19)/t5-,6-,8-,9-,10+,11-,12-,15-,16-/m1/s1/f/h28,30H,17H2
INCHIAUX=WFPZSXYXPSUOPY-ROYWQJLOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220902
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220902
SCANS=6167
428.038605	999.0
590.090027	474.0
590.182678	126.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220904
PEPMASS=159.052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101693 Allantoin|Glyoxylic Acid Diureide|5-Ureidohydantoin|Glyoxylidiureide|Alantan|Allantol|Cordianine|(2,5-Dioxo-4-imidazolidinyl)urea|Sebical|Hemocane|cordanine|(2,5-dioxoimidazolidin-4-yl)urea [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1(C(=O)NC(=O)N1)NC(=O)N
INCHI=InChI=1/C4H6N4O3/c5-3(10)6-1-2(9)8-4(11)7-1/h1H,(H3,5,6,10)(H2,7,8,9,11)/f/h6-8H,5H2
INCHIAUX=POJWUDADGALRAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220904
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220904
SCANS=6168
116.0457	103.0
158.988495	112.0
159.051804	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220908
PEPMASS=152.144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101703 Amantadine hydrochloride|1-Adamantanamine hydrochloride|1-Adamantylamine hydrochloride|1-Aminoadamantane hydrochloride|Tricyclodecane Hydrochloride|Amazolon|Mantadine|Mantadix|Midantan|Symadine|Symmet [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C2CC3CC1CC(C2)(C3)N
INCHI=InChI=1/C10H17N/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9H,1-6,11H2
INCHIAUX=DKNWSYNQZKUICI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220908
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220908
SCANS=6170
135.118896	894.0
152.109497	57.0
152.143906	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220912
PEPMASS=94.0657
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101723 Aniline|Benzeneamine|phenylamine|Aminophen|aminobenzene|kyanol|Arylamine|Benzamine|Aminobenzene|Aminophen|Anyvim|Benzidam|Benzidam|Krystallin|aniline [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)N
INCHI=InChI=1/C6H7N/c7-6-4-2-1-3-5-6/h1-5H,7H2
INCHIAUX=PAYRUJLWNCNPSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220912
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220912
SCANS=6172
77.034698	315.0
78.478897	85.0
94.065697	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220914
PEPMASS=121.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101740 Benzamidine hydrochloride hydrate|Amidinobenzene hydrochloride|Benzamidinium chloride|Benzenecarboximidamide hydrochloride|benzenecarboximidamide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)C(=N)N
INCHI=InChI=1/C7H8N2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H3,8,9)/f/h8H,9H2/b8-7-
INCHIAUX=PXXJHWLDUBFPOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220914
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220914
SCANS=6173
104.049698	21.0
121.017197	17.0
121.0765	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220916
PEPMASS=181.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101770 Caffeic acid|trans-Caffeate|3,4-Dihydroxycinnamic acid|3,4-Dihydroxybenzeneacrylic acid|3-(3,4-Dihydroxyphenyl)propenoic acid|(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C=CC(=O)O)O)O
INCHI=InChI=1/C9H8O4/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1-5,10-11H,(H,12,13)/b4-2+/f/h12H
INCHIAUX=QAIPRVGONGVQAS-DUXPYHPUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220916
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220916
SCANS=6174
63.0247	27.0
77.037498	67.0
79.054298	48.0
89.038803	508.0
98.960403	24.0
99.510803	52.0
107.050499	52.0
117.033302	351.0
133.049301	23.0
134.034195	25.0
135.044098	393.0
145.027802	353.0
163.038101	999.0
181.050095	43.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220923
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101870 Cystathionine|DL,DL-allo-Cystathionine|S-(2-Amino-2-carboxyethyl)homocysteine|2-amino-4-(2-amino-3-hydroxy-3-oxopropyl)sulfanylbutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220923
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220923
SCANS=6177
134.034302	42.0
207.042206	129.0
222.982895	30.0
223.075195	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220924
PEPMASS=223.075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101873 Cystathionine|DL,DL-allo-Cystathionine|S-(2-Amino-2-carboxyethyl)homocysteine|2-amino-4-(2-amino-3-hydroxy-3-oxopropyl)sulfanylbutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CSCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1/C7H14N2O4S/c8-4(6(10)11)1-2-14-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H
INCHIAUX=ILRYLPWNYFXEMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220924
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220924
SCANS=6178
88.029503	60.0
134.035995	216.0
191.015503	55.0
207.045197	819.0
223.075195	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220926
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101880 Cytidine,cell culture tested|Cyd|rC|Cytosine beta-D-riboside|1-beta-D-Ribofuranoside cytosine|4-Amino-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone|4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl) [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
INCHI=InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/f/h10H2
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220926
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220926
SCANS=6179
112.052002	613.0
244.018997	36.0
244.093307	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220928
PEPMASS=244.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101883 Cytidine,cell culture tested|Cyd|rC|Cytosine beta-D-riboside|1-beta-D-Ribofuranoside cytosine|4-Amino-1-beta-D-ribofuranosyl-2(1H)-pyrimidinone|4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl) [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O
INCHI=InChI=1/C9H13N3O5/c10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t4-,6-,7-,8-/m1/s1/f/h10H2
INCHIAUX=UHDGCWIWMRVCDJ-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220928
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220928
SCANS=6180
112.053902	999.0
133.054794	49.0
244.0047	47.0
244.093307	336.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220932
PEPMASS=306.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101893 Cytidine-3',5'-cyclicmonophosphate|cCMP|3',5'-Cyclic CMP|4-amino-1-[(1S,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]pyrimidin-2-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C2C(C(C(O2)N3C=CC(=NC3=O)N)O)OP(=O)(O1)O
INCHI=InChI=1/C9H12N3O7P/c10-5-1-2-12(9(14)11-5)8-6(13)7-4(18-8)3-17-20(15,16)19-7/h1-2,4,6-8,13H,3H2,(H,15,16)(H2,10,11,14)/t4-,6-,7-,8-/m1/s1/f/h15H,10H2
INCHIAUX=WCPTXJJVVDAEMW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220932
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220932
SCANS=6182
112.0532	999.0
305.927094	65.0
306.049103	602.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220934
PEPMASS=404.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101900 Cytidine-5'-diphosphate sodium salt hydrate,from yeast|CDP Sodium Salt|Cytidine 5'-Diphosphoric Acid|[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen p [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19H,10H2
INCHIAUX=ZWIADYZPOWUWEW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220934
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220934
SCANS=6183
105.061501	101.0
387.148193	435.0
404.172791	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220936
PEPMASS=404.026
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101903 Cytidine-5'-diphosphate sodium salt hydrate,from yeast|CDP Sodium Salt|Cytidine 5'-Diphosphoric Acid|[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen p [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)O)O)O
INCHI=InChI=1/C9H15N3O11P2/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17,19H,10H2
INCHIAUX=ZWIADYZPOWUWEW-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220936
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220936
SCANS=6184
105.075798	709.0
121.070297	331.0
129.057602	113.0
147.072296	128.0
267.138214	410.0
387.194702	999.0
404.026001	92.0
404.204315	687.0
404.22879	681.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220940
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101913 Cytidine-5'-diphosphocholine sodium salt dihydrate, from yeast, solid|CDPC|CDP-choline|Citicoline|Citicholine|Citidoline|Colite|Cytidindiphosphocholin|Choline cytidine diphosphate|Audes|Citifar|Cyscho [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
INCHI=InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1/f/h24H,15H2
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220940
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220940
SCANS=6186
264.046692	103.0
360.066193	95.0
378.076996	116.0
489.115112	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220948
PEPMASS=180.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT101993 D-(+)-Glucosamine hydrochloride|GlcN|2-Amino-2-deoxy-D-glucose hydrochloride|Chitosamine hydrochloride|Cosamin|(3R,4R,5S,6R)-3-amino-6-(hydroxymethyl)oxane-2,4,5-triol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C1C(C(C(C(O1)O)N)O)O)O
INCHI=InChI=1/C6H13NO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1,7H2/t2-,3-,4-,5-,6u/m1/s1
INCHIAUX=MSWZFWKMSRAUBD-QZABAPFNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220948
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220948
SCANS=6190
72.0467	163.0
162.080002	159.0
179.999695	92.0
180.033295	99.0
180.087204	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220950
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102020 D-(+)-Trehalose dihydrate,from Saccharomyces cerevisiae|Glc(alpha1-1alpha)Glc|alpha-alpha-Trehalose|Mycose|alpha-D-Glucopyranosyl-alpha-D-glucopyranoside dihydrate|(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6 [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C1C(C(C(C(O1)OC2C(C(C(C(O2)CO)O)O)O)O)O)O)O
INCHI=InChI=1/C12H22O11/c13-1-3-5(15)7(17)9(19)11(21-3)23-12-10(20)8(18)6(16)4(2-14)22-12/h3-20H,1-2H2/t3-,4-,5-,6-,7+,8+,9-,10-,11-,12-/m1/s1
INCHIAUX=HDTRYLNUVZCQOY-LIZSDCNHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220950
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220950
SCANS=6191
163.085693	171.0
297.040985	294.0
325.160187	123.0
342.941315	123.0
343.054901	999.0
343.123993	332.0
343.177094	280.0
343.6185	100.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220954
PEPMASS=191.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102033 DL-alpha,epsilon-Diaminopimelic acid|DL-Dapm|M-DAP|DL-2,6-Diaminoheptanedioic acid|DL-2,6-Diaminopimelate|2,6-diaminoheptanedioic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(C(=O)O)N)CC(C(=O)O)N
INCHI=InChI=1/C7H14N2O4/c8-4(6(10)11)2-1-3-5(9)7(12)13/h4-5H,1-3,8-9H2,(H,10,11)(H,12,13)/f/h10,12H
INCHIAUX=GMKMEZVLHJARHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220954
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220954
SCANS=6193
82.067101	131.0
128.073105	530.0
191.103104	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220958
PEPMASS=162.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102053 D-Carnitine hydrochloride salt|D-Vitamin BT|beta-Hydroxy-gamma-trimethylaminobutyric Acid Hydrochloride|(3S)-3-hydroxy-4-trimethylazaniumylbutanoate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CC(CC(=O)[O-])O
INCHI=InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m0/s1
INCHIAUX=PHIQHXFUZVPYII-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220958
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220958
SCANS=6195
103.038902	87.0
162.068604	50.0
162.113007	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220960
PEPMASS=106.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102100 Diethanolamine|2,2'-Iminodiethanol|2,2'-Dihydroxydiethylamine|Bis(2-hydroxyethyl)amine|Diolamine|Diethylolamine|2-(2-Hydroxyethylamino)ethanol|2-(2-hydroxyethylamino)ethanol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CO)NCCO
INCHI=InChI=1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
INCHIAUX=ZBCBWPMODOFKDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220960
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220960
SCANS=6196
88.077797	23.0
106.029297	16.0
106.0868	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220964
PEPMASS=613.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102350 Glutathione (oxidized form)|GSSG|Glutathiol|Glutathione Disulfide|Oxigluthione|(gamma-Glu-Cys-Gly) (gamma-Glu-Cys-Gly)(Disulfide bridge 2a-2b)|(2S)-2-amino-5-[[(2R)-3-[(2R)-2-[[(4S)-4-amino-5-hydroxy- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
INCHI=InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220964
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220964
SCANS=6198
484.14389	24.0
612.871826	23.0
613.15979	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220966
PEPMASS=613.16
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102353 Glutathione (oxidized form)|GSSG|Glutathiol|Glutathione Disulfide|Oxigluthione|(gamma-Glu-Cys-Gly) (gamma-Glu-Cys-Gly)(Disulfide bridge 2a-2b)|(2S)-2-amino-5-[[(2R)-3-[(2R)-2-[[(4S)-4-amino-5-hydroxy- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(=O)NC(CSSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)C(=O)NCC(=O)O)C(C(=O)O)N
INCHI=InChI=1/C20H32N6O12S2/c21-9(19(35)36)1-3-13(27)25-11(17(33)23-5-15(29)30)7-39-40-8-12(18(34)24-6-16(31)32)26-14(28)4-2-10(22)20(37)38/h9-12H,1-8,21-22H2,(H,23,33)(H,24,34)(H,25,27)(H,26,28)(H,29,30)(H,31,32)(H,35,36)(H,37,38)/t9-,10-,11-,12-/m0/s1/f/h23-26,29,31,35,37H
INCHIAUX=YPZRWBKMTBYPTK-BJDJZHNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220966
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220966
SCANS=6199
484.113586	72.0
612.861816	51.0
612.96283	71.0
613.15979	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220970
PEPMASS=823.412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102380 Glycyrrhizic acid ammonium salt|Glycyrrhizin|3-O-(2-O-beta-D-Glucopyranuronosyl-alpha-D-glucopyranuronosyl)-18beta-glycyrrhetinic acid ammonium salt|(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,1 [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
INCHI=InChI=1/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/f/h49,51,53H
INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220970
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220970
SCANS=6201
453.335785	999.0
471.346802	73.0
647.379578	131.0
823.411621	110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220973
PEPMASS=152.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102400 Guanine|2-Amino-6-hydroxypurine|2-Amino-6-oxypurine|2-Aminohypoxanthine|Guanine enol|6-Hydroxy-2-aminopurine|2-amino-3,7-dihydropurin-6-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC2=C(N1)C(=O)N=C(N2)N
INCHI=InChI=1/C5H5N5O/c6-5-9-3-2(4(11)10-5)7-1-8-3/h1H,(H4,6,7,8,9,10,11)/f/h7,9H,6H2
INCHIAUX=UYTPUPDQBNUYGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220973
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220973
SCANS=6202
111.020599	120.0
131.532104	107.0
152.057205	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220975
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102410 Guanosine|GR|Guanidine|Guanine Riboside|Vernine|9-(beta-D-Ribofuranosyl)guanine|Guanine-9-beta-D-ribofuranoside|2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N
INCHI=InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1/f/h13H,11H2
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220975
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220975
SCANS=6203
152.058502	646.0
283.982697	32.0
284.099487	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220977
PEPMASS=284.099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102413 Guanosine|GR|Guanidine|Guanine Riboside|Vernine|9-(beta-D-Ribofuranosyl)guanine|Guanine-9-beta-D-ribofuranoside|2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-purin-6-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC2=C(N1C3C(C(C(O3)CO)O)O)NC(=NC2=O)N
INCHI=InChI=1/C10H13N5O5/c11-10-13-7-4(8(19)14-10)12-2-15(7)9-6(18)5(17)3(1-16)20-9/h2-3,5-6,9,16-18H,1H2,(H3,11,13,14,19)/t3-,5-,6-,9-/m1/s1/f/h13H,11H2
INCHIAUX=NYHBQMYGNKIUIF-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220977
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220977
SCANS=6204
152.061493	999.0
283.993713	33.0
284.013214	34.0
284.099487	318.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220979
PEPMASS=346.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102420 Guanosine-3',5'-cyclic monophosphate|cGMP|cyclic GMP|2-amino-9-[(1S,6R,8R,9R)-3,9-dihydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl]-3H-purin-6-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C2C(C(C(O2)N3C=NC4=C3NC(=NC4=O)N)O)OP(=O)(O1)O
INCHI=InChI=1/C10H12N5O7P/c11-10-13-7-4(8(17)14-10)12-2-15(7)9-5(16)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,16H,1H2,(H,18,19)(H3,11,13,14,17)/t3-,5-,6-,9-/m1/s1/f/h13,18H,11H2
INCHIAUX=ZOOGRGPOEVQQDX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220979
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220979
SCANS=6205
135.031998	263.0
152.058197	999.0
346.055206	168.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220983
PEPMASS=606.085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102440 Guanosine-5'-diphosphoglucose sodium salt|GDPG|GDP-glucose|GDP-Glc|[(2R,3S,4R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [hydroxy-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OC4C(C(C(C(O4)CO)O)O)O)O)O)NC(=NC2=O)N
INCHI=InChI=1/C16H25N5O16P2/c17-16-19-12-6(13(28)20-16)18-3-21(12)14-10(26)8(24)5(34-14)2-33-38(29,30)37-39(31,32)36-15-11(27)9(25)7(23)4(1-22)35-15/h3-5,7-11,14-15,22-27H,1-2H2,(H,29,30)(H,31,32)(H3,17,19,20,28)/t4-,5-,7-,8-,9+,10-,11-,14?,15u/m1/s1/f/h19,29,31H,17H2
INCHIAUX=MVMSCBBUIHUTGJ-IKVBDKFJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220983
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220983
SCANS=6207
444.0401	228.0
605.82428	67.0
605.911011	63.0
606.085022	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220991
PEPMASS=176.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102550 3-Indoleacetic acid|IAA|3-IAA|Indoleacetate|Indole-3-acetic acid|Heteroauxin|Rhizopin|omega-Skatole carboxylic acid|Rhizopon A|2-(1H-indol-3-yl)acetic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C2C(=C1)C(=CN2)CC(=O)O
INCHI=InChI=1/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)/f/h12H
INCHIAUX=SEOVTRFCIGRIMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220991
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220991
SCANS=6211
130.065399	139.0
176.031799	31.0
176.071106	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220997
PEPMASS=269.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102563 Inosine|INO|(?)-Inosine|beta-Inosine|Hypoxanthine 9-beta-D-ribofuranoside|9-beta-D-ribofuranosylhypoxanthine|Hypoxanthine ribonucleoside|Oxiamin|Ribonosine|Trophicardyl|9-[(2R,3R,4S,5R)-3,4-dihydroxy- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)CO)O)O
INCHI=InChI=1/C10H12N4O5/c15-1-4-6(16)7(17)10(19-4)14-3-13-5-8(14)11-2-12-9(5)18/h2-4,6-7,10,15-17H,1H2,(H,11,12,18)/t4-,6-,7-,10-/m1/s1/f/h11H
INCHIAUX=UGQMRVRMYYASKQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220997
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220997
SCANS=6214
94.0411	85.0
110.035896	182.0
119.036301	147.0
137.047394	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000220999
PEPMASS=349.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102580 Inosine-5'-monophosphate|IMP|5'-IMP|I-5'-P|5'-inosinate|Inosinic Acid|[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-3H-purin-9-yl)oxolan-2-yl]methyl dihydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC(=O)C2=C(N1)N(C=N2)C3C(C(C(O3)COP(=O)(O)O)O)O
INCHI=InChI=1/C10H13N4O8P/c15-6-4(1-21-23(18,19)20)22-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17/h2-4,6-7,10,15-16H,1H2,(H,11,12,17)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h11,18-19H
INCHIAUX=GRSZFWQUAKGDAV-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000220999
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000220999
SCANS=6215
94.042	24.0
97.028999	114.0
110.035301	43.0
119.036201	33.0
137.046799	999.0
349.054901	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221001
PEPMASS=838.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102600 Isobutyryl coenzyme A (C4:0) lithium salt|Isobutyryl-CoA|2-Methylpropanoyl-CoA|S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydr [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
INCHI=InChI=1/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1/f/h27-28,38-39,41,43H,26H2
INCHIAUX=AEWHYWSPVRZHCT-NNYIDDMCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221001
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221001
SCANS=6216
99.511002	118.0
136.059006	286.0
159.060806	94.0
229.100403	171.0
331.164703	999.0
428.031006	219.0
838.164917	722.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221003
PEPMASS=838.165
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102603 Isobutyryl coenzyme A (C4:0) lithium salt|Isobutyryl-CoA|2-Methylpropanoyl-CoA|S-[2-[3-[[4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydr [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)C(=O)SCCNC(=O)CCNC(=O)C(C(C)(C)COP(=O)(O)OP(=O)(O)OCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)OP(=O)(O)O)O
INCHI=InChI=1/C25H42N7O17P3S/c1-13(2)24(37)53-8-7-27-15(33)5-6-28-22(36)19(35)25(3,4)10-46-52(43,44)49-51(41,42)45-9-14-18(48-50(38,39)40)17(34)23(47-14)32-12-31-16-20(26)29-11-30-21(16)32/h11-14,17-19,23,34-35H,5-10H2,1-4H3,(H,27,33)(H,28,36)(H,41,42)(H,43,44)(H2,26,29,30)(H2,38,39,40)/t14-,17-,18-,19?,23-/m1/s1/f/h27-28,38-39,41,43H,26H2
INCHIAUX=AEWHYWSPVRZHCT-NNYIDDMCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221003
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221003
SCANS=6217
105.077103	28.0
136.071793	109.0
159.068893	21.0
229.118805	151.0
261.151611	28.0
312.076508	39.0
323.117096	20.0
331.191895	999.0
393.215393	39.0
417.17691	43.0
428.0737	194.0
451.144012	23.0
451.202698	26.0
838.319214	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221005
PEPMASS=124.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102620 Isonicotinic acid|INA|4-Picolinic acid|4-Pyridinecarboxylic Acid|4-Carboxypyridine|pyridine-4-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CN=CC=C1C(=O)O
INCHI=InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221005
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221005
SCANS=6218
80.051903	254.0
96.046898	214.0
124.039803	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221007
PEPMASS=124.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102623 Isonicotinic acid|INA|4-Picolinic acid|4-Pyridinecarboxylic Acid|4-Carboxypyridine|pyridine-4-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CN=CC=C1C(=O)O
INCHI=InChI=1/C6H5NO2/c8-6(9)5-1-3-7-4-2-5/h1-4H,(H,8,9)/f/h8H
INCHIAUX=TWBYWOBDOCUKOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221007
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221007
SCANS=6219
78.035004	240.0
79.041901	416.0
80.049797	999.0
96.045197	589.0
124.039803	446.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221009
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102650 L-Arginine monohydrochloride|Arg|2-Amino-5-guanidinovaleric Acid|(S)-2-Amino-5-guanidinopentanoic Acid|Argamine|Argivene|Detoxargin|Levargin|(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(C(=O)O)N)CN=C(N)N
INCHI=InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/f/h11H,8-9H2
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221009
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221009
SCANS=6220
70.066002	999.0
116.071701	354.0
130.099304	162.0
158.093903	126.0
175.119507	611.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221011
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102653 L-Arginine monohydrochloride|Arg|2-Amino-5-guanidinovaleric Acid|(S)-2-Amino-5-guanidinopentanoic Acid|Argamine|Argivene|Detoxargin|Levargin|(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(C(=O)O)N)CN=C(N)N
INCHI=InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/f/h11H,8-9H2
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221011
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221011
SCANS=6221
70.066002	999.0
116.071701	354.0
130.099304	162.0
158.093903	126.0
175.119507	611.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221013
PEPMASS=162.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102690 L-Carnitine hydrochloride|Vitamin BT|(-)-beta-Hydroxy-gamma-(trimethylammonio)butyrate|Levocarnitine|L-gamma-Trimethyl-beta-hydroxybutyrobetaine|(3R)-3-hydroxy-4-trimethylazaniumylbutanoate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CC(CC(=O)[O-])O
INCHI=InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221013
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221013
SCANS=6222
60.082802	129.0
85.030502	257.0
102.093903	203.0
103.0411	470.0
162.113007	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221015
PEPMASS=162.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102693 L-Carnitine hydrochloride|Vitamin BT|(-)-beta-Hydroxy-gamma-(trimethylammonio)butyrate|Levocarnitine|L-gamma-Trimethyl-beta-hydroxybutyrobetaine|(3R)-3-hydroxy-4-trimethylazaniumylbutanoate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CC(CC(=O)[O-])O
INCHI=InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221015
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221015
SCANS=6223
57.033699	52.0
58.066101	426.0
59.0737	142.0
60.081902	395.0
61.0322	29.0
85.028702	999.0
102.091103	695.0
103.039299	404.0
162.113007	28.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221017
PEPMASS=408.25
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102710 Leucylleucyltyrosine|LLY|Leu-Leu-Tyr|Leucyl-leucyl-tyrosine|(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)CC(C(=O)NC(CC(C)C)C(=O)NC(CC1=CC=C(C=C1)O)C(=O)O)N
INCHI=InChI=1/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)/t16-,17-,18-/m0/s1/f/h23-24,28H
INCHIAUX=UCNNZELZXFXXJQ-BZSNNMDCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221017
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221017
SCANS=6224
86.097099	999.0
199.182297	406.0
227.176605	362.0
408.249786	132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221019
PEPMASS=148.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102720 L-Glutamic acid|Glu|L-Glutamate|alpha-Glutamic acid|L-alpha-Aminoglutaric Acid|(S)-2-Aminopentanedioic acid|L-1-Aminopropane-1,3-dicarboxylic Acid|1-Aminopropane-1,3-dicarboxylic acid|Aciglut|Glusate| [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(=O)O)C(C(=O)O)N
INCHI=InChI=1/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H
INCHIAUX=WHUUTDBJXJRKMK-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221019
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221019
SCANS=6225
84.044403	999.0
102.055199	243.0
130.050201	242.0
148.061005	111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221021
PEPMASS=147.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102730 L-Glutamine|Q|Gln|L-Glutamic acid 5-amide|(S)-2,5-Diamino-5-oxopentanoic acid|L-2-Aminoglutaramic acid|Levoglutamide|Cebrogen|Glumin|(2S)-2,5-diamino-5-oxopentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(=O)N)C(C(=O)O)N
INCHI=InChI=1/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1/f/h9H,7H2
INCHIAUX=ZDXPYRJPNDTMRX-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221021
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221021
SCANS=6226
84.044701	999.0
130.050201	577.0
147.076904	93.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221025
PEPMASS=142.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102750 L-Histidinol dihydrochloride|L-His-ol|beta-Aminoimidazole-4-propanol dihydrochloride|(S)-2-Amino-3-(4-imidazolyl)propanol dihydrochloride|(2S)-2-amino-3-(3H-imidazol-4-yl)propan-1-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(NC=N1)CC(CO)N
INCHI=InChI=1/C6H11N3O/c7-5(3-10)1-6-2-8-4-9-6/h2,4-5,10H,1,3,7H2,(H,8,9)/t5-/m0/s1/f/h9H
INCHIAUX=ZQISRDCJNBUVMM-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221025
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221025
SCANS=6228
81.045197	999.0
95.061096	297.0
124.087196	779.0
125.072197	136.0
142.098007	459.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221026
PEPMASS=269.063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102770 L-Homocystine|Hcy2|L-4,4'-Dithiobis(2-aminobutanoic acid)|(2S)-2-amino-4-[(3S)-3-amino-4-hydroxy-4-oxobutyl]disulfanylbutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CSSCCC(C(=O)O)N)C(C(=O)O)N
INCHI=InChI=1/C8H16N2O4S2/c9-5(7(11)12)1-3-15-16-4-2-6(10)8(13)14/h5-6H,1-4,9-10H2,(H,11,12)(H,13,14)/t5-,6-/m0/s1/f/h11,13H
INCHIAUX=ZTVZLYBCZNMWCF-WDSKDSINSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221026
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221026
SCANS=6229
88.024101	999.0
90.039803	552.0
98.987801	156.0
100.993301	22.0
118.035103	112.0
134.031097	601.0
136.047104	784.0
210.968506	26.0
269.062988	35.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221028
PEPMASS=147.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102810 L-Lysine monohydrochloride|Lys|(S)-2,6-Diaminohexanoic acid monohydrochloride|Lysine acid|(2S)-2,6-diaminohexanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN)CC(C(=O)O)N
INCHI=InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/f/h9H
INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221028
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221028
SCANS=6230
84.080704	999.0
130.086502	322.0
147.113297	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221030
PEPMASS=182.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102820 L-Methionine sulfone|OMT|Met(O2)|L-2-Amino-4-(methylsulfonyl)butanoic acid|L-Methionine S-dioxide|L-Lobamine Sulfone|L-Banthionine Sulfone|(2S)-2-amino-4-methylsulfonylbutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CS(=O)(=O)CCC(C(=O)O)N
INCHI=InChI=1/C5H11NO4S/c1-11(9,10)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1/f/h7H
INCHIAUX=UCUNFLYVYCGDHP-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221030
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221030
SCANS=6231
56.050701	536.0
136.043198	999.0
182.048706	848.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221032
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102830 L-Norleucine|Nle|L-2-Aminohexanoate|(S)-(+)-2-Aminohexanoic acid|(S)-2-Aminocaproic acid|alpha-Aminocaproic acid|Caprine|Glycoleucine|Norleucine|(2S)-2-aminohexanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCC(C(=O)O)N
INCHI=InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221032
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221032
SCANS=6232
69.070602	67.0
86.095398	999.0
88.003403	22.0
99.511299	24.0
115.965698	44.0
132.102402	57.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221034
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102833 L-Norleucine|Nle|L-2-Aminohexanoate|(S)-(+)-2-Aminohexanoic acid|(S)-2-Aminocaproic acid|alpha-Aminocaproic acid|Caprine|Glycoleucine|Norleucine|(2S)-2-aminohexanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCC(C(=O)O)N
INCHI=InChI=1/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H
INCHIAUX=LRQKBLKVPFOOQJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221034
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221034
SCANS=6233
69.071602	337.0
86.097198	999.0
97.953598	94.0
98.963799	296.0
115.967499	239.0
124.967102	182.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221040
PEPMASS=116.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102863 L-Proline|Pro|2-Pyrrolidinecarboxylic acid|L-alpha-Pyrrolidinecarboxylic acid|Pyrrolidine-2-carboxylic acid|(S)-Pyrrolidine-2-carboxylic acid|(2S)-pyrrolidine-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC(NC1)C(=O)O
INCHI=InChI=1/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1/f/h7H
INCHIAUX=ONIBWKKTOPOVIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221040
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221040
SCANS=6236
68.052299	12.0
70.068604	999.0
116.071098	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221044
PEPMASS=120.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102890 L-Threonine|Thr|beta-Methylserine|L-2-Amino-3-hydroxybutyric acid|(2S,3R)-2-Amino-3-hydroxybutyric acid|(2S,3R)-2-Amino-3-hydroxybutanoic Acid|(2S,3R)-2-amino-3-hydroxybutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C(C(=O)O)N)O
INCHI=InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1/f/h7H
INCHIAUX=AYFVYJQAPQTCCC-GBXIJSLDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221044
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221044
SCANS=6238
56.051102	90.0
74.060997	999.0
84.0457	100.0
102.056503	341.0
120.066002	233.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221046
PEPMASS=118.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102900 L-Valine|Val|L-2-Amino-3-methylbutanoic acid|(S)-??-Aminoisovaleric acid|L-alpha-Aminoisovalerianic Acid|(2S)-2-amino-3-methylbutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)C(C(=O)O)N
INCHI=InChI=1/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1/f/h7H
INCHIAUX=KZSNJWFQEVHDMF-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221046
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221046
SCANS=6239
55.055199	21.0
72.080902	999.0
118.0868	78.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221048
PEPMASS=168.175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT102960 Mecamylamine hydrochloride|2-(Methylamino)isocamphane hydrochloride|N,2,3,3-Tetramethylbicyclo(2.2.1)heptan-2-amine hydrochloride|Mecamine hydrochloride|Inversine hydrochloride|Mecamylamine hydrochlor [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1(C2CCC(C2)C1(C)NC)C
INCHI=InChI=1/C11H21N/c1-10(2)8-5-6-9(7-8)11(10,3)12-4/h8-9,12H,5-7H2,1-4H3
INCHIAUX=IMYZQPCYWPFTAG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221048
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221048
SCANS=6240
67.055199	53.0
79.054703	60.0
81.069801	999.0
95.086197	160.0
137.131699	585.0
168.175201	124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221054
PEPMASS=222.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103030 N-Acetyl-D-glucosamine|D-GlcNAc|2-Acetamido-2-deoxy-D-glucose|Marine Sweet|N-[(3R,4R,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=O)NC1C(C(C(OC1O)CO)O)O
INCHI=InChI=1/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8?/m1/s1/f/h9H
INCHIAUX=OVRNDRQMDRJTHS-RTRLPJTCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221054
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221054
SCANS=6243
73.050499	999.0
121.070099	138.0
126.059303	157.0
138.059402	424.0
148.994598	128.0
207.039398	347.0
221.089905	809.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221056
PEPMASS=123.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103080 Nicotinamide|NAM|Vitamin B3|Vitamin PP|Niacinamide|Nicotinic acid amide|Pyridine-3-carboxylic acid amide|Amide PP|Benicot|Delonin amide|Amnicotin|Endobion|Nicobion|Pelonin amide|3-Pyridinecarboxamide| [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CN=C1)C(=O)N
INCHI=InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2
INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221056
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221056
SCANS=6244
78.0355	86.0
80.050797	368.0
96.045799	52.0
123.055801	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221058
PEPMASS=123.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103083 Nicotinamide|NAM|Vitamin B3|Vitamin PP|Niacinamide|Nicotinic acid amide|Pyridine-3-carboxylic acid amide|Amide PP|Benicot|Delonin amide|Amnicotin|Endobion|Nicobion|Pelonin amide|3-Pyridinecarboxamide| [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CN=C1)C(=O)N
INCHI=InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2
INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221058
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221058
SCANS=6245
78.033096	394.0
79.0411	69.0
80.0494	999.0
96.045998	106.0
123.055801	253.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221059
PEPMASS=336.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103090 Nicotinic acid mono nucleotide|NCN|NaMN|deamido-NMN|nicotinate-D-ribonucleotide|1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(phosphonooxymethyl)oxolan-2-yl]pyridin-1-ium-3-carboxylic acid [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)O
INCHI=InChI=1/C11H14NO9P/c13-8-7(5-20-22(17,18)19)21-10(9(8)14)12-3-1-2-6(4-12)11(15)16/h1-4,7-10,13-14H,5H2,(H2-,15,16,17,18,19)/p+1/t7-,8-,9-,10-/m1/s1/fC11H15NO9P/h15,17-18H/q+1
INCHIAUX=JOUIQRNQJGXQDC-ZYUZMQFOSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221059
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221059
SCANS=6246
97.028801	469.0
124.039497	999.0
336.048401	58.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221063
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103140 2-Hydroxycinnamic acid, predominantly trans|o-Coumaric acid|2-Coumarate|(E)-3-(2-Hydroxyphenyl)-2-propenoic acid|(E)-3-(2-hydroxyphenyl)prop-2-enoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C(=C1)C=CC(=O)O)O
INCHI=InChI=1/C9H8O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-6,10H,(H,11,12)/b6-5+/f/h11H
INCHIAUX=PMOWTIHVNWZYFI-AATRIKPKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221063
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221063
SCANS=6248
65.038399	64.0
69.033302	63.0
77.0382	395.0
91.053001	719.0
95.048798	297.0
103.053299	999.0
121.063301	116.0
123.042297	909.0
147.042496	770.0
165.055099	57.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221065
PEPMASS=157.025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103170 Orotic acid ,Anhydrous|Vitamin B13|Orotate|2,6-Dihydroxypyrimidine-4-carboxylic acid|6-Carboxy-2,4-dihydroxypyrimidine|6-Carboxyuracil|Uracil-6-carboxylic acid|2,6-Dioxo-1,2,3,6-tetrahydro-4-pyrimidin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(NC(=O)NC1=O)C(=O)O
INCHI=InChI=1/C5H4N2O4/c8-3-1-2(4(9)10)6-5(11)7-3/h1H,(H,9,10)(H2,6,7,8,11)/f/h6-7,9H
INCHIAUX=PXQPEWDEAKTCGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221065
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221065
SCANS=6249
68.014099	874.0
74.939201	531.0
99.510902	212.0
111.019302	999.0
115.964798	903.0
139.014297	893.0
157.024902	783.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221067
PEPMASS=139.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103210 Sodium 4-hydroxy-benzoate|p-Hydroxybenzoic acid sodium salt|4-Hydroxybenzoic acid sodium salt|Hydroxybenzenecarboxylic acid|4-hydroxybenzoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C(=O)O)O
INCHI=InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221067
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221067
SCANS=6250
95.050301	999.0
121.029297	923.0
139.039505	509.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221069
PEPMASS=518.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103220 Piperacillin sodium salt|Pentcillin|Pipracil|Pipril|(2S,5R,6R)-6-[[(2S)-2-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-c [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCN1CCN(C(=O)C1=O)C(=O)NC(C2=CC=CC=C2)C(=O)NC3C4N(C3=O)C(C(S4)(C)C)C(=O)O
INCHI=InChI=1/C23H27N5O7S/c1-4-26-10-11-27(19(32)18(26)31)22(35)25-13(12-8-6-5-7-9-12)16(29)24-14-17(30)28-15(21(33)34)23(2,3)36-20(14)28/h5-9,13-15,20H,4,10-11H2,1-3H3,(H,24,29)(H,25,35)(H,33,34)/t13-,14+,15-,20+/m0/s1/f/h24-25,33H
INCHIAUX=IVBHGBMCVLDMKU-LDNFRZNASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221069
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221069
SCANS=6251
114.038803	55.0
115.051003	74.0
132.045502	30.0
143.083206	999.0
160.045197	172.0
376.097504	31.0
518.170898	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221071
PEPMASS=86.0969
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103233 Piperidine|Hexahydropyridine|Perhydroazine|Perhydropyridine|Azacyclohexane|Cyclopentimine|Cypentil|Cypentil|Hexazane|Pentamethyleneimine|Pentamethylenimine|piperidine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CCNCC1
INCHI=InChI=1/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2
INCHIAUX=NQRYJNQNLNOLGT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221071
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221071
SCANS=6252
69.070999	79.0
86.066002	10.0
86.096901	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221073
PEPMASS=303.068
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103243 PIPES|PIPES|1,4-Piperazinediethanesulfonic acid|Piperazine-1,4-bis(2-ethanesulfonic acid)|Piperazine-N,N???-bis(2-ethanesulfonic acid)|2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O
INCHI=InChI=1/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)/f/h11,14H
INCHIAUX=IHPYMWDTONKSCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221073
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221073
SCANS=6253
70.065804	999.0
84.080803	359.0
97.077202	376.0
98.084801	647.0
112.101097	232.0
113.1082	293.0
127.123901	373.0
152.038696	965.0
192.057999	297.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221075
PEPMASS=140.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103250 4-Nitrophenol|PNP|p-Nitrophenol|4-Nitrohydroxybenzene|4-Hydroxynitrobenzene|Niphen|Paranitrophenol|4-nitrophenol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1[N+](=O)[O-])O
INCHI=InChI=1/C6H5NO3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H
INCHIAUX=BTJIUGUIPKRLHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221075
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221075
SCANS=6254
93.035599	99.0
98.963699	999.0
99.5112	102.0
123.0336	212.0
140.034698	72.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221077
PEPMASS=220.001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103260 p-Nitrophenyl phosphate bis(cyclohexylammonium) salt|pNPP|(4-nitrophenyl) dihydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1[N+](=O)[O-])OP(=O)(O)O
INCHI=InChI=1/C6H6NO6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H2,10,11,12)/f/h10-11H
INCHIAUX=XZKIHKMTEMTJQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221077
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221077
SCANS=6255
75.023697	75.0
94.041199	999.0
109.027901	70.0
123.031303	61.0
174.007904	565.0
202.998306	206.0
220.001099	506.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221079
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103310 Pyridine-2-aldoxime methochloride|2-PAM|Pralidoxime chloride|Protopam chloride|2-Formyl-1-methylpyridinium chloride oxime|Pyridine-2-carbaldoxime Methochloride|1-Methyl-2-aldoximinopyridinium chloride [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1C=CC=CC1=C[NH+]=O
INCHI=InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/b7-6+/fC7H9N2O/h8H/q+1
INCHIAUX=JBKPUQTUERUYQE-VOTSOKGWSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221079
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221079
SCANS=6256
92.052299	145.0
93.059502	855.0
119.062698	999.0
120.071404	283.0
137.071503	921.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221081
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103313 Pyridine-2-aldoxime methochloride|2-PAM|Pralidoxime chloride|Protopam chloride|2-Formyl-1-methylpyridinium chloride oxime|Pyridine-2-carbaldoxime Methochloride|1-Methyl-2-aldoximinopyridinium chloride [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1C=CC=CC1=C[NH+]=O
INCHI=InChI=1/C7H8N2O/c1-9-5-3-2-4-7(9)6-8-10/h2-6H,1H3/p+1/b7-6+/fC7H9N2O/h8H/q+1
INCHIAUX=JBKPUQTUERUYQE-VOTSOKGWSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221081
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221081
SCANS=6257
65.038498	101.0
66.046501	148.0
67.041901	59.0
78.0336	147.0
79.040901	16.0
92.049103	340.0
93.056801	999.0
96.0438	29.0
110.058701	65.0
119.059998	449.0
120.067299	20.0
137.071503	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221082
PEPMASS=170.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103320 Pyridoxine|Vitamin B6|Pyridoxol|2-Methyl-3-hydroxy-4,5-dihydroxymethylpyridine|Pyroxin|Naturetime B6|Pyridoxol|Adermine|Gravidox|Hydoxin|-Hydroxy-4,5-dimethylol-alpha-picoline|5-Hydroxy-6-methyl-3,4-p [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=NC=C(C(=C1O)CO)CO
INCHI=InChI=1/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
INCHIAUX=LXNHXLLTXMVWPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221082
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221082
SCANS=6258
134.060806	987.0
152.070908	999.0
170.081696	288.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221084
PEPMASS=190.046
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103330 Quisqualic acid|Quisqualate|3-(3,5-Dioxo-1,2,4-oxadiazolidin-2-yl)-L-alanine|L-(+)-a-Amino-3,5-dioxo-1,2,4-oxadiazolidine-2-propanoic Acid|(2S)-2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(C(=O)O)N)N1C(=O)NC(=O)O1
INCHI=InChI=1/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)/t2-/m0/s1/f/h7,9H
INCHIAUX=ASNFTDCKZKHJSW-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221084
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221084
SCANS=6259
57.045799	437.0
133.017593	362.0
144.041199	999.0
149.043304	403.0
151.021194	162.0
190.046402	814.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221087
PEPMASS=385.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103360 S-Adenosyl-L-homocysteine|AdoHcy|S-Adenosylhomocysteine|5'-Deoxy-S-adenosyl-L-homocysteine|S-(5'-Deoxyadenosine-5')-L-homocysteine|Formycinylhomocysteine|(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CSCCC(C(=O)O)N)O)O
INCHI=InChI=1/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1/f/h23H,16H2
INCHIAUX=ZJUKTBDSGOFHSH-WFMPWKQPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221087
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221087
SCANS=6260
88.022598	511.0
134.028503	661.0
136.063095	999.0
250.076401	123.0
385.129395	200.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221089
PEPMASS=180.033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103380 S-Carboxymethyl-L-cysteine|PSCMC|L-Carbocisteine|L-Carboxymethylcysteine|Mucodyne|(2R)-2-amino-3-(carboxymethylsulfanyl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(C(=O)O)N)SCC(=O)O
INCHI=InChI=1/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1/f/h7,9H
INCHIAUX=GBFLZEXEOZUWRN-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221089
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221089
SCANS=6261
61.012699	260.0
74.008003	205.0
88.023804	276.0
89.006599	999.0
117.002296	276.0
134.029404	316.0
163.008499	735.0
180.033005	294.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221091
PEPMASS=126.022
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103470 Taurine|O-Due|2-Aminoethanesulfonic Acid|2-Sulfoethylamine|Tauphon|2-aminoethanesulfonic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CS(=O)(=O)O)N
INCHI=InChI=1/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)/f/h4H
INCHIAUX=XOAAWQZATWQOTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221091
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221091
SCANS=6262
84.939598	97.0
108.012199	411.0
126.022499	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221093
PEPMASS=202.044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103490 Thiabendazole|LSP|Thiabendazol|2-(4-Thiazolyl)benzimidazole|Merfect|Decco|Bioguard|Bovizole|Cropasal|Lombristop|Omnizole|2-(1,3-thiazol-4-yl)-1H-benzimidazole [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C2C(=C1)NC(=N2)C3=CSC=N3
INCHI=InChI=1/C10H7N3S/c1-2-4-8-7(3-1)12-10(13-8)9-5-14-6-11-9/h1-6H,(H,12,13)/f/h12H
INCHIAUX=WJCNZQLZVWNLKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221093
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221093
SCANS=6263
65.042702	93.0
92.054298	122.0
131.066193	439.0
175.038406	666.0
202.0439	999.0
202.401001	134.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221097
PEPMASS=266.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103500 Thiamine hydrochloride|THD|Vitamin B1|Thiamin|Aneurine hydrochloride|Betaxin|Bethiazine|Eskapen|Thiadoxine|Vinothiam|Vitaneuron|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCO
INCHI=InChI=1/C12H17N4OS/c1-8-11(3-4-17)18-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7,17H,3-4,6H2,1-2H3,(H2,13,14,15)/q+1/f/h13H2
INCHIAUX=JZRWCGZRTZMZEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221097
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221097
SCANS=6265
81.045403	175.0
122.071404	999.0
144.048904	315.0
265.112305	57.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221098
PEPMASS=345.079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103510 Thiamine monophosphate chloride dihydrate|TMP|Thiamine-P|Vitamin B1 phosphate|Monophosphothiamine|Aneurine monophosphate chloride|2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-i [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)O
INCHI=InChI=1/C12H17N4O4PS/c1-8-11(3-4-20-21(17,18)19)22-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H3-,13,14,15,17,18,19)/p+1/fC12H18N4O4PS/h17-18H,13H2/q+1
INCHIAUX=HZSAJDVWZRBGIF-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221098
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221098
SCANS=6266
81.045898	156.0
122.072098	999.0
126.0392	206.0
224.016907	119.0
345.078613	151.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221101
PEPMASS=305.054
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103560 Thymidine-3',5'-cyclic monophosphate  sodium salt|cdTMP|3',5'-Cyclic deoxy-TMP|Deoxythymidine-3',5'-cyclic monophosphate|1-(3-hydroxy-3-oxo-2,4,7-trioxa-3$l^{5}-phosphabicyclo[4.3.0]nonan-8-yl)-5-meth [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=CN(C(=O)NC1=O)C2CC3C(O2)COP(=O)(O3)O
INCHI=InChI=1/C10H13N2O7P/c1-5-3-12(10(14)11-9(5)13)8-2-6-7(18-8)4-17-20(15,16)19-6/h3,6-8H,2,4H2,1H3,(H,15,16)(H,11,13,14)/f/h11,15H
INCHIAUX=QSJFDOVQWZVUQG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221101
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221101
SCANS=6267
81.033798	999.0
127.050797	330.0
305.053802	294.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221102
PEPMASS=127.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103610 Thymine|T|2,4-Dihydroxy-5-methylpyrimidine|5-Methyluracil|5-Methylpyrimidine-2,4-diol|5-methyl-1H-pyrimidine-2,4-dione [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=CNC(=O)NC1=O
INCHI=InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)/f/h6-7H
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221102
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221102
SCANS=6268
84.044701	109.0
109.0401	107.0
110.024803	357.0
127.050697	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221104
PEPMASS=127.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103613 Thymine|T|2,4-Dihydroxy-5-methylpyrimidine|5-Methyluracil|5-Methylpyrimidine-2,4-diol|5-methyl-1H-pyrimidine-2,4-dione [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=CNC(=O)NC1=O
INCHI=InChI=1/C5H6N2O2/c1-3-2-6-5(9)7-4(3)8/h2H,1H3,(H2,6,7,8,9)/f/h6-7H
INCHIAUX=RWQNBRDOKXIBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221104
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221104
SCANS=6269
54.035301	145.0
56.0504	143.0
82.030701	619.0
84.0466	687.0
109.040298	441.0
110.026001	999.0
127.050697	535.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221106
PEPMASS=132.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103620 trans-4-Hydroxy-L-proline|Hyp|Hypro|(2S,4R)-4-Hydroxypyrrolidine-2-carboxylic acid|Oxaceprol|(2S,4R)-4-hydroxypyrrolidine-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(CNC1C(=O)O)O
INCHI=InChI=1/C5H9NO3/c7-3-1-4(5(8)9)6-2-3/h3-4,6-7H,1-2H2,(H,8,9)/t3-,4+/m1/s1/f/h8H
INCHIAUX=PMMYEEVYMWASQN-DMTCNVIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221106
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221106
SCANS=6270
68.0504	355.0
86.060402	999.0
132.065994	542.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221109
PEPMASS=352.162
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103630 trans-Zeatin-riboside|trans-ribosylzeatin|9-(beta-D-Ribofuranosyl)-trans-zeatin|N6-(trans-4-Hydroxy-3-methyl-2-buten-1-yl)adenosine|(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(E)-4-hydroxy-3-methylbut-2-e [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)CO
INCHI=InChI=1/C15H21N5O5/c1-8(4-21)2-3-16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)9(5-22)25-15/h2,6-7,9,11-12,15,21-24H,3-5H2,1H3,(H,16,17,18)/b8-2+/t9-,11-,12-,15-/m1/s1/f/h16H
INCHIAUX=GOSWTRUMMSCNCW-HNNGNKQASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221109
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221109
SCANS=6271
119.039703	127.0
136.065399	999.0
148.066895	257.0
185.088501	98.0
202.114594	254.0
220.122192	769.0
352.161987	404.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221110
PEPMASS=138.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103640 Tyramine|4-Hydroxyphenethylamine|Uteramine|4-Hydroxy-beta-phenylethylamine|2-(4-Hydroxyphenyl)ethylamine|4-(2-Aminoethyl)phenol|Systogene|Tyrosamine|4-(2-aminoethyl)phenol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1CCN)O
INCHI=InChI=1/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
INCHIAUX=DZGWFCGJZKJUFP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221110
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221110
SCANS=6272
77.038498	254.0
91.054199	166.0
93.069801	162.0
103.0541	198.0
121.063301	999.0
138.091904	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221113
PEPMASS=608.089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103690 Uridine-5'-diphospho-N-acetylgalactosamine disodium salt|UDP-GalNAc|UDP-N-acetylgalactosamine|Uridine diphospho-2-acetamido-2-deoxy-D-galactose|[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxyme [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=O)NC1C(C(C(OC1OP(=O)(O)OP(=O)(O)OCC2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)CO)O)O
INCHI=InChI=1/C17H27N3O17P2/c1-6(22)18-10-13(26)11(24)7(4-21)35-16(10)36-39(31,32)37-38(29,30)33-5-8-12(25)14(27)15(34-8)20-3-2-9(23)19-17(20)28/h2-3,7-8,10-16,21,24-27H,4-5H2,1H3,(H,18,22)(H,29,30)(H,31,32)(H,19,23,28)/t7-,8-,10-,11+,12-,13-,14-,15?,16-/m1/s1/f/h18-19,29,31H
INCHIAUX=LFTYTUAZOPRMMI-FTFHWYEPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221113
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221113
SCANS=6273
96.043198	125.0
98.060303	114.0
105.070503	186.0
121.066002	131.0
126.056396	153.0
138.056793	255.0
144.066696	335.0
168.067001	117.0
175.0224	81.0
186.076096	415.0
204.088806	999.0
235.052902	86.0
295.077698	98.0
355.104492	69.0
415.135498	86.0
608.089417	51.0
727.23999	50.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221115
PEPMASS=365.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103740 Xanthosine-5???-monophosphate disodium salt|XMP|Xanthylic acid|(9-D-Ribosylxanthine)-5'-phosphate|[(2R,3S,4R,5R)-5-(2,6-dioxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=O)NC2=O
INCHI=InChI=1/C10H13N4O9P/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18)/t3-,5-,6-,9-/m1/s1/f/h12-13,19-20H
INCHIAUX=DCTLYFZHFGENCW-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221115
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221115
SCANS=6274
69.035103	19.0
97.0289	999.0
99.509804	10.0
110.035301	58.0
136.014099	84.0
153.041397	340.0
213.017197	41.0
365.049805	24.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221117
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103750 2-Aminoisobutyric acid|Aib|alpha-Aminoisobutyric acid|2-Methylalanine|alpha,alpha-Dimethylglycine|2-Amino-2-methylpropanoate|2-amino-2-methylpropanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)(C(=O)O)N
INCHI=InChI=1/C4H9NO2/c1-4(2,5)3(6)7/h5H2,1-2H3,(H,6,7)/f/h6H
INCHIAUX=FUOOLUPWFVMBKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221117
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221117
SCANS=6275
58.065601	999.0
59.050301	100.0
87.044701	60.0
99.511703	24.0
104.071098	710.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221118
PEPMASS=341.004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103770 alpha-D-Glucose-1,6-diphosphate  potassium salt hydrate|Glc-1,6P|alpha-D-Glucose 1,6-diphosphate potassium salt hydrate|[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(phosphonooxymethyl)oxan-2-yl] dihydrogen p [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C1C(C(C(C(O1)OP(=O)(O)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1/C6H14O12P2/c7-3-2(1-16-19(10,11)12)17-6(5(9)4(3)8)18-20(13,14)15/h2-9H,1H2,(H2,10,11,12)(H2,13,14,15)/t2-,3-,4+,5-,6-/m1/s1/f/h10-11,13-14H
INCHIAUX=RWHOZGRAXYWRNX-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221118
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221118
SCANS=6276
69.057602	331.0
339.289886	999.0
340.291992	388.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221121
PEPMASS=120.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103800 alpha-Methyl-DL-serine|DL-2-Methylserine|2-Amino-3-hydroxy-2-methylpropanoic Acid|DL-2-Amino-3-hydroxy-2-methylpropionic Acid|DL-alpha-(Hydroxymethyl)alanine|(2R)-2-amino-3-hydroxy-2-methylpropanoic a [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(CO)(C(=O)O)N
INCHI=InChI=1/C4H9NO3/c1-4(5,2-6)3(7)8/h6H,2,5H2,1H3,(H,7,8)/t4-/m1/s1/f/h7H
INCHIAUX=CDUUKBXTEOFITR-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221121
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221121
SCANS=6277
56.049301	42.0
57.035801	10.0
74.0606	999.0
84.044296	81.0
102.055603	178.0
120.066002	243.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221123
PEPMASS=90.0555
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103810 beta-Alanine|beta-Ala|3-Aminopropanoate|3-Aminopropionic acid|beta-Aminopropanoic Acid|3-aminopropanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CN)C(=O)O
INCHI=InChI=1/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)/f/h5H
INCHIAUX=UCMIRNVEIXFBKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221123
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221123
SCANS=6278
90.055496	999.0
99.507301	144.0
111.014397	95.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221125
PEPMASS=132.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103830 3-Guanidinopropionic acid|3-Guanidinopropanoate|beta-Guanidinopropionic acid|3-Guanidinopropanoic acid|N-(Aminomethyl)-beta-alanine|3-(diaminomethylideneamino)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CN=C(N)N)C(=O)O
INCHI=InChI=1/C4H9N3O2/c5-4(6)7-2-1-3(8)9/h1-2H2,(H,8,9)(H4,5,6,7)/f/h8H,5-6H2
INCHIAUX=KMXXSJLYVJEBHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221125
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221125
SCANS=6279
72.056602	700.0
90.056396	439.0
114.068199	285.0
115.052299	196.0
115.9674	124.0
132.077301	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221127
PEPMASS=664.117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103860 beta-Nicotinamide adenine dinucleotide hydrate|beta-NAD|beta-DPN|Diphosphopyridine nucleotide|Coenzyme1|Cozymase|Nadide|[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2R,3S,4R [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)OP(=O)(O)OCC3C(C(C(O3)N4C=NC5=C4N=CN=C5N)O)O)O)O)C(=O)N
INCHI=InChI=1/C21H27N7O14P2/c22-17-12-19(25-7-24-17)28(8-26-12)21-16(32)14(30)11(41-21)6-39-44(36,37)42-43(34,35)38-5-10-13(29)15(31)20(40-10)27-3-1-2-9(4-27)18(23)33/h1-4,7-8,10-11,13-16,20-21,29-32H,5-6H2,(H5-,22,23,24,25,33,34,35,36,37)/p+1/t10-,11-,13-,14-,15-,16-,20-,21-/m1/s1/fC21H28N7O14P2/h34,36H,22-23H2/q+1
INCHIAUX=BAWFJGJZGIEFAR-NNYOXOHSSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221127
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221127
SCANS=6280
136.062195	999.0
232.082199	133.0
348.070007	109.0
428.035797	317.0
524.059021	180.0
542.068176	153.0
664.116882	298.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221129
PEPMASS=335.064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103870 beta-Nicotinamide mononucleotide|beta-NMN|Nicotinamide ribotide|beta-Nicotinamide ribose monophosphate|Nicotinamide-1-ium-1-beta-D-ribofuranoside 5'-phosphate|[(2R,3S,4R,5R)-5-(3-carbamoylpyridin-1-iu [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C[N+](=C1)C2C(C(C(O2)COP(=O)(O)[O-])O)O)C(=O)N
INCHI=InChI=1/C11H15N2O8P/c12-10(16)6-2-1-3-13(4-6)11-9(15)8(14)7(21-11)5-20-22(17,18)19/h1-4,7-9,11,14-15H,5H2,(H3-,12,16,17,18,19)/t7-,8-,9-,11-/m1/s1/f/h17H,12H2
INCHIAUX=DAYLJWODMCOQEW-TURQNECASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221129
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221129
SCANS=6281
80.049599	65.0
97.0289	283.0
123.055397	999.0
335.064392	44.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221131
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103890 gamma-Amino-n-butyric acid|GABA|4-Aminobutyric acid|4-Aminobutylate|4-Aminobutanoic acid|Piperidic acid|Piperidinic acid|Aminalon|4-aminobutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(=O)O)CN
INCHI=InChI=1/C4H9NO2/c5-3-1-2-4(6)7/h1-3,5H2,(H,6,7)/f/h6H
INCHIAUX=BTCSSZJGUNDROE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221131
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221131
SCANS=6282
69.034798	194.0
86.060898	236.0
87.044998	999.0
104.071098	148.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221133
PEPMASS=132.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103910 delta-Aminolevulinic acid hydrochloride|ALA|5-Aminolevulinate|5-Amino-4-oxopentanoic acid|5-Amino-4-oxopentanoate|5-Aminolaevulinic acid|Levulan|Kerastick|Aladerm|5-amino-4-oxopentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(=O)O)C(=O)CN
INCHI=InChI=1/C5H9NO3/c6-3-4(7)1-2-5(8)9/h1-3,6H2,(H,8,9)/f/h8H
INCHIAUX=ZGXJTSGNIOSYLO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221133
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221133
SCANS=6283
68.050301	104.0
86.059998	999.0
114.054802	820.0
115.965698	116.0
132.065994	177.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221135
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103920 6-Aminohexanoic acid|EACA|6-Aca|6-Ahx|ACS|6-Aminohexanoate|epsilon-Amino-n-caproic acid|Epsilcapramine|6-Aminocaproic acid|Acepramine|Caprolisin|Epsilcapramin|Hemocaprol|epsilon-Leucin|Respramin|6-ami [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCC(=O)O)CCN
INCHI=InChI=1/C6H13NO2/c7-5-3-1-2-4-6(8)9/h1-5,7H2,(H,8,9)/f/h8H
INCHIAUX=SLXKOJJOQWFEFD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221135
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221135
SCANS=6284
69.070801	859.0
73.065598	148.0
79.055199	352.0
96.081902	249.0
97.0662	127.0
114.091599	999.0
115.077103	136.0
115.966003	125.0
132.102402	506.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221136
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103930 Apigenin|Apig|4',5,7-trihydroxyflavone|Apigenol|Chamomile|5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone|Naringenin Chalcone|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
INCHI=InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221136
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221136
SCANS=6285
91.055496	63.0
119.049698	76.0
153.019501	173.0
271.060608	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221138
PEPMASS=271.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103933 Apigenin|Apig|4',5,7-trihydroxyflavone|Apigenol|Chamomile|5,7-Dihydroxy-2-(4-hydroxyphenyl)-4-benzopyrone|Naringenin Chalcone|5,7-dihydroxy-2-(4-hydroxyphenyl)chromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O
INCHI=InChI=1/C15H10O5/c16-9-3-1-8(2-4-9)13-7-12(19)15-11(18)5-10(17)6-14(15)20-13/h1-7,16-18H
INCHIAUX=KZNIFHPLKGYRTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221138
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221138
SCANS=6286
67.0186	180.0
68.998497	161.0
91.054901	323.0
119.050102	467.0
121.030502	166.0
141.073196	60.0
145.029602	203.0
153.019806	999.0
163.041901	71.0
243.065903	65.0
271.060608	369.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221140
PEPMASS=255.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103970 Daidzein|Ddze|4',7-dihydroxyisoflavone|Daidzeol|7-Hydroxy-3-(4-hydroxyphenyl)-4-benzopyrone|7-Hydroxy-3-(4-hydroxy?phenyl)-4H-1-benzo?pyran-4-one|7-Hydroxy-3-(4-hydroxy?phenyl)?chromone|7-hydroxy-3-(4 [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)O)O
INCHI=InChI=1/C15H10O4/c16-10-3-1-9(2-4-10)13-8-19-14-7-11(17)5-6-12(14)15(13)18/h1-8,16-17H
INCHIAUX=ZQSIJRDFPHDXIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221140
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221140
SCANS=6287
91.057404	180.0
128.066406	81.0
137.027405	214.0
152.066895	155.0
153.074799	109.0
181.070404	182.0
199.080795	232.0
227.076599	102.0
237.061905	52.0
255.065704	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221142
PEPMASS=289.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT103980 Eriodictyol|Erid|Eriodictiol|3',4',5,7-tetrahydroxyflavanone|(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychroman-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)O)C3=CC(=C(C=C3)O)O
INCHI=InChI=1/C15H12O6/c16-8-4-11(19)15-12(20)6-13(21-14(15)5-8)7-1-2-9(17)10(18)3-7/h1-5,13,16-19H,6H2/t13-/m0/s1
INCHIAUX=SBHXYTNGIZCORC-ZDUSSCGKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221142
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221142
SCANS=6288
68.998901	50.0
89.040199	185.0
117.035599	144.0
123.045998	51.0
135.045898	140.0
145.030701	147.0
153.020004	999.0
163.041107	535.0
179.036194	60.0
289.071198	760.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221144
PEPMASS=317.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104010 Isorhamnetin|Isor|3,4',5,7-tetrahydroxy-3'-methoxy flavone|3-Methylquercetin|Isorhamnetol|3'-Methoxyquercetin|3'-Methoxy-3,4',5,7-tetrahydroxyflavone|3'-O-Methylquercetin|Tamarixetin|3,5,7-trihydroxy- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI=InChI=1/C16H12O7/c1-22-11-4-7(2-3-9(11)18)16-15(21)14(20)13-10(19)5-8(17)6-12(13)23-16/h2-6,17-19,21H,1H3
INCHIAUX=IZQSVPBOUDKVDZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221144
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221144
SCANS=6289
153.020493	239.0
209.033905	105.0
229.048706	96.0
245.042999	94.0
285.037109	116.0
302.042511	212.0
317.066101	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221146
PEPMASS=287.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104020 Kaempferol|Kaem|3,4',5,7-tetrahydroxyflavone|nimbecetin|pelargidenolon|rhamnolutein|Popuinetin|Kampherol|Kempferol|Populnetin|Robigenin|Swartziol|5,7,4'-Trihydroxyflavonol|Trifolitin|Rhamnolutin|Indig [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221146
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221146
SCANS=6290
69.062202	198.0
91.042099	190.0
99.497803	404.0
100.4944	159.0
105.056396	487.0
111.103104	360.0
119.033699	298.0
147.026794	422.0
167.011795	999.0
287.055511	813.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221148
PEPMASS=301.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104030 Kaempferide|Kaer|3,5,7-trihydroxy-4'-methoxyflavone|Kaempferid|Kaempferol 4'-methyl ether|4'-O-Methylkaempferol|4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-|3,5,7-trihydroxy-2-(4-metho [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC=C(C=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221148
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221148
SCANS=6291
153.020096	117.0
201.056793	54.0
229.051804	158.0
230.059204	118.0
258.05481	113.0
286.050415	74.0
301.071198	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221152
PEPMASS=287.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104043 Luteolin|Lutl|3',4',5,7-tetrahydroxyflavone|Digitoflavone|Flacitran|Luteolol|Weld Lake|Yama kariyasu|4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-|Cyanidenon 1470|2-(3,4-dihydroxypheny [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221152
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221152
SCANS=6293
67.019302	127.0
68.997398	131.0
89.039398	140.0
117.034599	172.0
135.044907	370.0
137.024002	129.0
153.0186	999.0
161.024399	153.0
241.049301	136.0
287.055511	469.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221154
PEPMASS=595.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104080 Pelargonin chloride|Pelargonidin 3,5-di-beta-D-glucoside|Monardin|3,5-Bis(glucosyloxy)-4',7-dihydroxyflavylium|(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6- [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
INCHI=InChI=1/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O15/h30-31H/q+1
INCHIAUX=SLCKJKWFULXZBD-ZOTFFYTFSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221154
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221154
SCANS=6294
271.061401	999.0
433.113708	150.0
595.166321	194.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221155
PEPMASS=303.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104090 Quercetin|Quer|3,3',4',5,7-pentahydroxyflavone|Flavin meletin|Kvercetin|Meletin|Quercetol|Quercetine|Quertine|Quercitin|Sophoretin|Xanthaurine|3',4',5,7-Tetrahydroxyflavan-3-ol|2-(3,4-Dihydroxyphenyl) [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221155
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221155
SCANS=6295
137.024094	96.0
153.019501	140.0
229.048492	119.0
303.050415	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221157
PEPMASS=317.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104100 Rhamnetin|Ramn|3,3',4',5-tetrahydroxy-7-methoxyflavone|beta-Rhamnocitrin|7-Methoxyquercetin|7-methylquercetin|Quercetin 7-methyl ether|4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-me [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=C2C(=C1)OC(=C(C2=O)O)C3=CC(=C(C=C3)O)O)O
INCHI=InChI=1/C16H12O7/c1-22-8-5-11(19)13-12(6-8)23-16(15(21)14(13)20)7-2-3-9(17)10(18)4-7/h2-6,17-19,21H,1H3
INCHIAUX=JGUZGNYPMHHYRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221157
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221157
SCANS=6296
123.044098	133.0
137.023697	105.0
167.032593	110.0
179.032593	62.0
200.044693	55.0
207.029694	85.0
208.034607	85.0
209.030106	153.0
224.063797	51.0
225.062103	69.0
243.063507	67.0
274.046112	103.0
283.044891	52.0
302.038788	64.0
317.066101	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221159
PEPMASS=433.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104130 apigenin-7-O-glucoside|Apig-7-Glc|Apigetrin|Cossmetin|Cosmosiine|Cosmosioside|Apigenin 7-O-beta-D-glucopyranoside|7-O-beta-D-Glucosyl-5,7,4'-trihydroxyflavone|7-(beta-D-Glucopyranosyloxy)-5-hydroxy-2- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221159
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221159
SCANS=6297
153.020294	103.0
271.06131	999.0
433.113403	83.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221164
PEPMASS=447.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104150 Baicalin|Baic-7-GlcA|baicalein-7-O-glucuronide|Baicalein 7beta-D-Glucopyranosiduronate|(2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)C2=CC(=O)C3=C(C(=C(C=C3O2)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
INCHI=InChI=1/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1/f/h28H
INCHIAUX=IKIIZLYTISPENI-ZFORQUDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221164
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221164
SCANS=6299
123.009804	111.0
271.06189	999.0
447.092712	102.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221168
PEPMASS=451.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104180 eriodictyol-7-O-glucoside|Erid-7-Glc|Miscanthoside|Pyracanthoside|((S)-2-(3,4-Dihydroxyphenyl)-7-(beta-D-glucopyranosyloxy)-2,3-dihydro-5-hydroxy-4H-1-benzopyran-4-one|2-(3,4-dihydroxyphenyl)-5-hydrox [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
INCHI=InChI=1/C21H22O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-5,14,16,18-25,27-29H,6-7H2/t14u,16-,18-,19+,20-,21-/m1/s1
INCHIAUX=RAFHNDRXYHOLSH-RSXXEETQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221168
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221168
SCANS=6301
117.034599	55.0
135.0457	66.0
145.030594	87.0
153.019897	616.0
163.040405	386.0
179.035599	37.0
289.071503	999.0
451.123993	31.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221170
PEPMASS=479.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104190 isorhamnetin-3-O-glucoside|Isor-3-Glc|Isorhamnetin-3-beta-D-galactopyranoside|5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-o [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
INCHI=InChI=1/C22H22O12/c1-31-12-4-8(2-3-10(12)25)20-21(17(28)15-11(26)5-9(24)6-13(15)32-20)34-22-19(30)18(29)16(27)14(7-23)33-22/h2-6,14,16,18-19,22-27,29-30H,7H2,1H3/t14-,16-,18+,19-,22+/m1/s1
INCHIAUX=CQLRUIIRRZYHHS-LFXZADKFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221170
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221170
SCANS=6302
85.029701	76.0
97.029503	25.0
153.020203	78.0
229.051193	38.0
257.046204	26.0
273.040405	20.0
274.049896	39.0
285.041809	45.0
302.044098	130.0
317.06601	999.0
479.118896	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221172
PEPMASS=625.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104200 isorhamnetin-3-O-rutinoside|Isor-3-Glc-6pp-Rha|Narcissin|Narcissoside|Isorhamnetin-3-rhamnoglucoside|5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6 [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O
INCHI=InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
INCHIAUX=UIDGLYUNOUKLBM-GEBJFKNCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221172
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221172
SCANS=6303
71.050499	40.0
85.029404	86.0
129.056	30.0
285.040314	25.0
302.042114	76.0
317.065094	999.0
479.117798	87.0
625.176819	42.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221173
PEPMASS=741.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104210 Robinin|Kaem-3-Rob-7-Rha|Kaem-3-Gal-Rha-7-Rha|kaempferol-3-O-robinoside-7-O-rhamnoside|Kaempferol-3-O-galactose-rhamnose-7-O-rhamnose|3-((6-O-(6-Deoxy-alpha-L-mannopyranosyl)-beta-D-galactopyranosyl)o [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)O)O)O)O)O)O
INCHI=InChI=1/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
INCHIAUX=PEFASEPMJYRQBW-HKWQTAEVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221173
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221173
SCANS=6304
85.029503	84.0
287.055298	999.0
433.111694	413.0
595.166809	127.0
741.224182	114.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221175
PEPMASS=449.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104220 kaempferol-3-O-glucoside|Kaem-3-Glc|Astragalin|Astragaline|Kaempferol-3-beta-D-glucopyranoside|4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-)|5,7-dihydroxy-2-( [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221175
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221175
SCANS=6305
68.999298	7.0
69.035202	17.0
81.034897	12.0
85.0299	76.0
91.040398	6.0
93.0336	5.0
97.0299	25.0
105.035103	5.0
107.051399	5.0
109.030197	13.0
111.008797	9.0
121.030098	36.0
127.041298	17.0
133.030106	6.0
137.025208	11.0
145.053101	18.0
147.046097	8.0
153.020203	60.0
157.067505	9.0
165.020401	32.0
171.046997	5.0
185.062393	6.0
213.057495	20.0
231.068604	9.0
241.052307	10.0
258.054993	14.0
259.061707	5.0
286.984985	7.0
287.056488	999.0
288.062012	19.0
449.108398	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221177
PEPMASS=595.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104230 kaempferol-3-O-rutinoside|Kaem-3-Glc-6pp-Rha|Nicotiflorin|kaempferol-3-rhamnoglucoside|5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-me [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221177
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221177
SCANS=6306
71.050598	47.0
85.029297	92.0
129.055405	31.0
153.019104	12.0
165.020401	11.0
287.055115	999.0
288.058685	12.0
449.107513	84.0
595.166321	39.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221181
PEPMASS=449.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104250 Homoorientin|Lutl-6-C-Glc|Isoorientin|luteolin-6-C-glucoside|luteolin- 6-C-beta-D-glucopyranoside|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C(=C(C=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O
INCHI=InChI=1/C21H20O11/c22-6-14-17(27)19(29)20(30)21(32-14)16-11(26)5-13-15(18(16)28)10(25)4-12(31-13)7-1-2-8(23)9(24)3-7/h1-5,14,17,19-24,26-30H,6H2/t14-,17-,19+,20-,21+/m1/s1
INCHIAUX=ODBRNZZJSYPIDI-VJXVFPJBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221181
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221181
SCANS=6308
165.020599	291.0
299.0578	999.0
325.073303	212.0
329.068512	651.0
339.088898	164.0
353.068604	350.0
383.078186	192.0
395.079895	182.0
413.090302	165.0
431.100189	194.0
449.108398	407.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221183
PEPMASS=449.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104260 luteolin-7-O-glucoside|Lutl-7-Glc|Cynaroside|Cinaroside|Glucoluteolin|7-Glucosylluteolin|Luteoloside|Luteolin 7-O-beta-D-glucoside|Luteolin 7-O-glucopyranoside|7-O-beta-D-Glucosyl-5,7,3',4'-tetrahydro [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
INCHI=InChI=1/C21H20O11/c22-7-16-18(27)19(28)20(29)21(32-16)30-9-4-12(25)17-13(26)6-14(31-15(17)5-9)8-1-2-10(23)11(24)3-8/h1-6,16,18-25,27-29H,7H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=PEFNSGRTCBGNAN-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221183
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221183
SCANS=6309
135.045395	32.0
153.020294	95.0
287.056091	999.0
449.108398	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221185
PEPMASS=465.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104270 Myricitrin|Myrc-3-Rha|Myricitrin|Myricitrine|Myricetrin|Myricitroside|myricetin-3-O-rhamnoside|Myricetol 3-rhamnoside|Myricetin 3-O-alpha-L-rhamnopyranoside|3-((6-Deoxy-alpha-L-mannopyranosyl)oxy)-5,7 [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
INCHI=InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
INCHIAUX=DCYOADKBABEMIQ-OWMUPTOHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221185
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221185
SCANS=6310
71.050201	163.0
85.029404	214.0
111.008499	17.0
129.054901	77.0
137.022903	16.0
147.064804	12.0
153.019302	91.0
165.018295	32.0
179.033401	13.0
217.051102	29.0
245.045502	41.0
273.03949	43.0
290.040405	16.0
301.033905	11.0
319.043915	999.0
320.0495	13.0
465.103302	17.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221187
PEPMASS=435.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104280 naringenin-7-O-glucoside|Nari-7-Glc|Prunin|Naringenin 7-O-beta-D-glucoside|4',5-Dihydroxy-7-glucosyloxyflavanone|(S)-7-(beta-D-Glucopyranosyloxy)-2,3-dihydro-5-hydroxy-2-(4-hydroxyphenyl)-4H-1-benzopy [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(OC2=CC(=CC(=C2C1=O)O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC=C(C=C4)O
INCHI=InChI=1/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=CCMSLIB00000221187
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221187
SCANS=6311
91.054703	35.0
119.050201	93.0
123.044998	23.0
147.045105	279.0
153.019302	652.0
273.075897	999.0
435.129089	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221189
PEPMASS=433.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104290 Callistephin Chloride|Pelg-Glc|Pelargonidin-3-O-glucoside|pelargonidin 3-O-beta-d-glucopyranoside|3-(Glucosyloxy)-4',5,7-trihydroxyflavylium|(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxyphenyl)chrome [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
INCHI=InChI=1/C21H20O10/c22-8-16-17(26)18(27)19(28)21(31-16)30-15-7-12-13(25)5-11(24)6-14(12)29-20(15)9-1-3-10(23)4-2-9/h1-7,16-19,21-22,26-28H,8H2,(H2-,23,24,25)/p+1/t16-,17-,18+,19-,21-/m1/s1/fC21H21O10/h23-25H/q+1
INCHIAUX=ABVCUBUIXWJYSE-GQUPQBGVSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221189
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221189
SCANS=6312
121.030502	79.0
197.062897	25.0
271.061798	999.0
433.113403	117.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221191
PEPMASS=417.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104300 Puerarin|Ddze-8-C-Glc|daidzein-8-C-glucoside|kakonein|8-Glucosyldaidzein|4',7-dihydroxy-8-C-glucosylisoflavone|8-(beta-D-Glucopyranosyl-7-hydroxy-3- (4-hydroxyphenyl)-4H-1-benzopyran-4-one|7-hydroxy-3 [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3C4C(C(C(C(O4)CO)O)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221191
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221191
SCANS=6313
239.074203	438.0
267.069489	815.0
268.077911	430.0
297.080292	999.0
307.100494	228.0
321.080994	271.0
351.091187	239.0
381.102692	275.0
399.112305	301.0
417.1185	973.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221193
PEPMASS=597.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104310 Peltatoside|Quer-3-Ara-Glc|quercetin-3-O-arabinoglucoside|3-[(6-O-alpha-L-Arabinopyranosyl-beta-D-glucopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one|2-(3,4-dihydroxyphenyl [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
INCHI=InChI=1/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
INCHIAUX=YNMFDPCLPIMRFD-KSPKLRDJSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221193
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221193
SCANS=6314
73.029701	47.0
85.029503	38.0
97.0299	27.0
115.038597	21.0
303.050201	999.0
465.103394	36.0
597.145508	49.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221195
PEPMASS=465.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104320 Hyperoside|Quer-3-Gal|Hyperoside|Hyperin|quercetin-3-beta-O-galactoside|Hyperozide|Hyperosid|Jyperin|Quercetin 3-beta-D-galactopyranoside|2-(3,4-Dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-5,7-dih [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
INCHI=InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221195
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221195
SCANS=6315
61.0298	15.0
73.0299	12.0
85.029701	46.0
91.039902	31.0
97.029503	24.0
121.030602	10.0
127.042198	11.0
137.024902	38.0
153.020004	50.0
165.019608	26.0
201.056305	20.0
229.049698	47.0
257.045197	33.0
285.042389	13.0
303.050201	999.0
304.056305	14.0
465.103302	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221197
PEPMASS=465.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104330 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
INCHI=InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221197
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221197
SCANS=6316
69.034897	15.0
81.034401	11.0
85.028999	69.0
97.0299	24.0
109.0299	16.0
111.009102	10.0
127.0411	19.0
137.0242	35.0
145.052902	17.0
153.018997	48.0
165.019196	28.0
201.056595	20.0
229.050293	48.0
257.044403	31.0
285.038513	12.0
303.049103	999.0
304.05191	15.0
465.103302	14.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221201
PEPMASS=449.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104350 Quercitrin|Quer-3-Rha|Quercitrin|thujin|Quercetrin|Quercimelin|Quercitroside|quercetin-3-O-rhamnoside|Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside)|3,3',4',5,7-Pentahydroxyflavone-3-L-rhamnoside|2-(3 [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
INCHI=InChI=1/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221201
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221201
SCANS=6318
71.050499	153.0
85.029602	214.0
121.028999	10.0
129.055893	73.0
137.024399	29.0
147.065308	11.0
153.020203	55.0
165.020096	27.0
201.055206	18.0
229.051407	45.0
257.045013	25.0
285.043915	12.0
287.057007	80.0
303.05011	999.0
304.051392	14.0
449.108398	17.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221203
PEPMASS=417.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104380 Daidzin|Ddzi|Daidzin|Daidzein-7-O-glucoside|4'-hydroxyisoflavone-7-O-glucoside|Cannabiscetin|Daidzoside|Glucosyl-7-daidzein|7,4'-Dihydroxyisoflavone 7-glucoside|3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R) [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O)O
INCHI=InChI=1/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
INCHIAUX=KYQZWONCHDNPDP-QNDFHXLGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221203
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221203
SCANS=6319
137.024704	79.0
181.067001	58.0
199.077194	109.0
255.065598	999.0
417.1185	60.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221205
PEPMASS=823.412
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104400 Glycyrrhizin|glycyrrhizic Acid|3-O-(2-O-beta-D-Glucopyranuronosyl-alpha-D-glucopyranuronosyl)-18beta-glycyrrhetinic acid|(2S,3S,4S,5R,6S)-6-[[(3S,4aR,6aR,6bS,8aS,11S,12aR,14aR,14bS)-11-carboxy-4,4,6a, [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1(C2CCC3(C(C2(CCC1OC4C(C(C(C(O4)C(=O)O)O)O)OC5C(C(C(C(O5)C(=O)O)O)O)O)C)C(=O)C=C6C3(CCC7(C6CC(CC7)(C)C(=O)O)C)C)C)C
INCHI=InChI=1/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/f/h49,51,53H
INCHIAUX=LPLVUJXQOOQHMX-QWBHMCJMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221205
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221205
SCANS=6320
149.134796	22.0
189.163895	21.0
217.160202	21.0
407.33139	34.0
435.325897	40.0
453.335785	999.0
471.346893	78.0
647.380188	136.0
823.411621	114.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221207
PEPMASS=306.207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104410 Capsaicin|8-methyl-N-vanillyl-6-nonenamide|8-(4-hydroxy-3-methoxybenzyl)carbamoyl-8-methyl-5-octane|(E)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-enamide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)C=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
INCHI=InChI=1/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6+/f/h19H
INCHIAUX=YKPUWZUDDOIDPM-SOFGYWHQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221207
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221207
SCANS=6321
94.041397	94.0
122.036797	133.0
137.059906	999.0
170.156204	20.0
182.155106	33.0
306.206909	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221209
PEPMASS=308.223
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104420 Dihydrocapsaicin|Dihydrocapsacine|8-Methyl-N-vanillylnonanamide|N-((4-hydroxy-3-methoxyphenyl)methyl)-8-methyl-nonanamide|N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnonanamide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)CCCCCCC(=O)NCC1=CC(=C(C=C1)O)OC
INCHI=InChI=1/C18H29NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-11-16(20)17(12-15)22-3/h10-12,14,20H,4-9,13H2,1-3H3,(H,19,21)/f/h19H
INCHIAUX=XJQPQKLURWNAAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221209
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221209
SCANS=6322
94.041801	96.0
122.036499	140.0
137.059799	999.0
184.170197	34.0
308.222504	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221211
PEPMASS=165.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104510 4-Coumaric acid|trans-4-hydroxycinnamic acid|(E)-3-(4-hydroxyphenyl)prop-2-enoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C=CC(=O)O)O
INCHI=InChI=1/C9H8O3/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3+/f/h11H
INCHIAUX=NGSWKAQJJWESNS-ZZXKWVIFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221211
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221211
SCANS=6323
65.039597	67.0
77.039101	21.0
91.054398	482.0
119.049698	512.0
147.043793	999.0
165.055099	40.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221213
PEPMASS=291.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221213
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221213
SCANS=6324
123.044899	737.0
139.039795	999.0
147.045303	211.0
161.060593	97.0
165.055893	146.0
291.086792	158.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221215
PEPMASS=291.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104560 (+)-Epicatechin|EpCt-pl|ent-Epicatechin|Epicatechol|(+)-3,3',4',5,7-Pentahydroxyflavan|(2S,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI=InChI=1/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-ZFWWWQNUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221215
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221215
SCANS=6325
123.044998	793.0
139.039703	999.0
147.045105	241.0
161.060898	99.0
165.055801	148.0
291.086792	155.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221217
PEPMASS=291.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221217
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221217
SCANS=6326
123.044601	727.0
139.039703	999.0
147.045303	225.0
165.055496	143.0
291.086792	141.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221218
PEPMASS=579.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104580 Procyanidin B2|(-)-Epicatechin-(4-beta-8)-(-)-epicatechin|4,8'-Bi((+)-epicatechin))|cis,cis'-4,8'-Bi(3,3',4',5,7-pentahydroxyflavane)|(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3R)-2-(3,4-dihydroxyphen [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221218
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221218
SCANS=6327
127.039398	999.0
139.039001	590.0
579.150208	642.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221220
PEPMASS=579.15
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104590 Procyanidin B1|(-)-Epicatechin-(4-beta-8)-(+)-catechin|cis,trans''-4,8''-Bi-(3,3',4',5,7-pentahydroxyflavane)|(2R,3R,4R)-2-(3,4-dihydroxyphenyl)-4-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychro [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)O)C6=CC(=C(C=C6)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221220
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221220
SCANS=6328
123.044601	329.0
127.0401	999.0
139.039902	466.0
163.040207	425.0
287.056488	332.0
409.092712	316.0
579.150208	673.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221222
PEPMASS=433.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104600 Kaempferol-3-O-alpha-L-rhamnoside|Kaem-3-Rha|Afzelin|5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
INCHI=InChI=1/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
INCHIAUX=SOSLMHZOJATCCP-AEIZVZFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221222
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221222
SCANS=6329
57.035999	5.0
68.998497	7.0
71.050697	189.0
73.0298	5.0
75.045601	5.0
83.049004	5.0
85.028702	248.0
87.044502	13.0
111.007202	7.0
115.038696	47.0
121.028099	32.0
129.053894	89.0
133.026398	5.0
137.022903	10.0
147.059296	16.0
153.017303	54.0
157.064804	8.0
165.017197	29.0
185.059402	6.0
213.053299	18.0
231.063904	7.0
241.048599	9.0
258.05191	13.0
286.12619	6.0
286.97229	6.0
287.051086	999.0
288.057495	31.0
433.113495	9.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221226
PEPMASS=579.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104620 Kaempferol-3,7-O-bis-alpha-L-rhamnoside|Kaem-3-Rha-7-Rha|Kaempferitrin|5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
INCHI=InChI=1/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20-,21-,22+,23+,26-,27-/m0/s1
INCHIAUX=PUPKKEQDLNREIM-KPQJDSDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221226
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221226
SCANS=6331
71.051003	118.0
85.029297	178.0
129.054504	69.0
287.054504	999.0
433.111115	394.0
579.171387	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221232
PEPMASS=465.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104650 Quercetin-3-O-beta-D-galactoside|Quer-3-Gal|Hyperoside|Hyperin|quercetin-3-beta-O-galactoside|Hyperozide|Hyperosid|Jyperin|Quercetin 3-beta-D-galactopyranoside|2-(3,4-Dihydroxyphenyl)-3-(beta-D-galact [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
INCHI=InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15+,17+,18-,21+/m1/s1
INCHIAUX=OVSQVDMCBVZWGM-DTGCRPNFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221232
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221232
SCANS=6334
85.029404	52.0
91.039902	30.0
97.028999	26.0
137.0233	36.0
153.018494	47.0
165.018097	29.0
201.054504	20.0
229.049698	52.0
257.043915	31.0
303.048309	999.0
304.054596	32.0
465.103302	27.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221237
PEPMASS=177.139
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104683 (S)-(+)-2-(anilinomethyl)pyrrolidine|(S)-(+)-N-(2-Pyrrolidinomethyl)aniline|(2S)-Phenylpyrrolidin-2-ylmethylamine|N-[[(2S)-pyrrolidin-2-yl]methyl]aniline [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC(NC1)CNC2=CC=CC=C2
INCHI=InChI=1/C11H16N2/c1-2-5-10(6-3-1)13-9-11-7-4-8-12-11/h1-3,5-6,11-13H,4,7-9H2/t11-/m0/s1
INCHIAUX=MCHWKJRTMPIHRA-NSHDSACASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221237
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221237
SCANS=6336
56.050499	103.0
67.054497	54.0
77.039597	85.0
84.0811	999.0
117.057198	53.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221243
PEPMASS=139.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104730 urocanic acid|Urocanate|Urocaninic acid|4-Imidazoleacrylic acid|3-(4-Imidazolyl)acrylic acid|3-Imidazol-4-ylacrylic acid|3-(1H-Imidazol-4-yl)-2-propenoic acid|(E)-3-(3H-imidazol-4-yl)prop-2-enoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(NC=N1)C=CC(=O)O
INCHI=InChI=1/C6H6N2O2/c9-6(10)2-1-5-3-7-4-8-5/h1-4H,(H,7,8)(H,9,10)/b2-1+/f/h8-9H
INCHIAUX=LOIYMIARKYCTBW-OWOJBTEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221243
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221243
SCANS=6339
66.035698	110.0
93.046303	691.0
95.062302	256.0
121.041	999.0
139.050705	874.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221245
PEPMASS=148.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104770 O-acetyl-L-serine hydrochloride|Ser(Ac)|3-acetyloxy-2-aminopropanoic acid|(2S)-3-acetyloxy-2-aminopropanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=O)OCC(C(=O)O)N
INCHI=InChI=1/C5H9NO4/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m0/s1/f/h8H
INCHIAUX=VZXPDPZARILFQX-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221245
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221245
SCANS=6340
60.0452	269.0
70.029701	65.0
88.039299	999.0
102.055702	67.0
106.049896	791.0
130.050003	105.0
131.034607	50.0
148.061005	139.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221247
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104800 2'-deoxyguanosine 5'-monophosphate sodium salt hydrate|dGMP|Deoxy-GMP|5'-Deoxyguanylic acid|vernine|[(2R,3S,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC1N2C=NC3=C2NC(=NC3=O)N)COP(=O)(O)O)O
INCHI=InChI=1/C10H14N5O7P/c11-10-13-8-7(9(17)14-10)12-3-15(8)6-1-4(16)5(22-6)2-21-23(18,19)20/h3-6,16H,1-2H2,(H2,18,19,20)(H3,11,13,14,17)/t4-,5+,6+/m0/s1/f/h13,18-19H,11H2
INCHIAUX=LTFMZDNNPPEQNG-KVQBGUIXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221247
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221247
SCANS=6341
81.034203	118.0
110.036102	62.0
135.031906	209.0
152.058395	999.0
348.072693	16.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221249
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104910 Pyridoxal-5'-phosphate hydrate|PLP|Pyridoxal-5P|Codecarboxylase|Pyridoxal 5-phosphate|3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde|Pyromijin|Hairoxal|Pidopidon|(4-formyl-5-hydr [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O
INCHI=InChI=1/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/f/h12-13H
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221249
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221249
SCANS=6342
67.054901	147.0
94.065697	315.0
122.060204	282.0
150.055603	999.0
248.032394	367.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221251
PEPMASS=168.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104920 Pyridoxal hydrochrolide|PL|PL-HCl|Vitamin B6|Pyridoxaldehyde|3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxaldehyde|Hydroxy-5-hydroxymethyl-2-methylisonicotinaldehyde|3-hydroxy-5-(hydroxymethyl [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=NC=C(C(=C1O)C=O)CO
INCHI=InChI=1/C8H9NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,4,10,12H,3H2,1H3
INCHIAUX=RADKZDMFGJYCBB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221251
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221251
SCANS=6343
67.054604	73.0
94.065201	225.0
106.065498	66.0
122.060898	136.0
150.054306	999.0
168.065994	66.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221253
PEPMASS=131.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT104990 N-acetyl putrescine hydrochloride|Acetylputrescine|N-(4-aminobutyl)acetamide|N-(4-aminobutyl)acetamide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=O)NCCCCN
INCHI=InChI=1/C6H14N2O/c1-6(9)8-5-3-2-4-7/h2-5,7H2,1H3,(H,8,9)/f/h8H
INCHIAUX=KLZGKIDSEJWEDW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221253
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221253
SCANS=6344
72.081596	658.0
114.091499	999.0
131.118393	314.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221255
PEPMASS=277.14
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT105020 L-saccharopine|epsilon-N-(L-glutar-2-yl)-L-lysine|N6-(L-1,3-dicarboxylpropyl)-L-lysine|(2S)-2-[[(5S)-5-amino-6-hydroxy-6-oxohexyl]amino]pentanedioic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCNC(CCC(=O)O)C(=O)O)CC(C(=O)O)N
INCHI=InChI=1/C11H20N2O6/c12-7(10(16)17)3-1-2-6-13-8(11(18)19)4-5-9(14)15/h7-8,13H,1-6,12H2,(H,14,15)(H,16,17)(H,18,19)/t7-,8-/m0/s1/f/h14,16,18H
INCHIAUX=ZDGJAHTZVHVLOT-YUMQZZPRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221255
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221255
SCANS=6345
67.055099	23.0
84.045403	27.0
84.0811	999.0
130.0867	271.0
195.114304	37.0
213.124298	224.0
231.134598	23.0
259.129089	141.0
277.139893	182.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221257
PEPMASS=165.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT105370 D-(+)-Fucose|Fuc|D-Fucopyranose|6-Deoxygalactose|Rhodeose|D-Galactomethylose|6-Deoxy-D-galactopyranose|(3R,4S,5R,6R)-6-methyloxane-2,3,4,5-tetrol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)O)O)O)O
INCHI=InChI=1/C6H12O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-10H,1H3/t2-,3+,4+,5-,6?/m1/s1
INCHIAUX=SHZGCJCMOBCMKK-SVZMEOIVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221257
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221257
SCANS=6346
75.048302	778.0
133.054901	519.0
134.058395	999.0
164.068497	880.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221259
PEPMASS=183.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT105430 D-Sorbitol|D-Sorbit|D-Glucitol|D-1,2,3,4,5,6-Hexanehexol|D-Sorbol|Cystosol|Glucarine|Diakarmon|Esasorb|Sorbol|(2R,3R,4R,5S)-hexane-1,2,3,4,5,6-hexol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(C(C(C(CO)O)O)O)O)O
INCHI=InChI=1/C6H14O6/c7-1-3(9)5(11)6(12)4(10)2-8/h3-12H,1-2H2/t3-,4+,5-,6-/m1/s1
INCHIAUX=FBPFZTCFMRRESA-JGWLITMVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221259
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221259
SCANS=6347
69.034798	999.0
83.051498	494.0
85.029297	300.0
87.0457	181.0
97.9702	164.0
99.044098	265.0
99.511902	288.0
111.045601	322.0
129.057098	483.0
147.067001	266.0
183.086807	163.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221261
PEPMASS=146.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106070 L-beta-homoleucine-HCl|(S)-3-Amino-5-methylhexanoic acid hydrochloride|(3S)-3-amino-5-methylhexanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)CC(CC(=O)O)N
INCHI=InChI=1/C7H15NO2/c1-5(2)3-6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t6-/m0/s1/f/h9H
INCHIAUX=MLYMSIKVLAPCAK-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221261
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221261
SCANS=6348
55.055901	22.0
69.071098	103.0
83.086899	112.0
86.0961	999.0
146.118103	242.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221263
PEPMASS=161.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106080 L-beta-homolysine-2HCl|(3S)-3,7-diaminoheptanoic acid|(3S)-3,7-diaminoheptanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN)CC(CC(=O)O)N
INCHI=InChI=1/C7H16N2O2/c8-4-2-1-3-6(9)5-7(10)11/h6H,1-5,8-9H2,(H,10,11)/t6-/m0/s1/f/h10H
INCHIAUX=PJDINCOFOROBQW-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221263
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221263
SCANS=6349
84.081398	999.0
144.103195	377.0
161.128998	104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221265
PEPMASS=164.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106090 L-beta-homomethionine-HCl|R-3-Amino-5-(methylthio)pentanoic acid hydrochloride|(3R)-3-amino-5-methylsulfanylpentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CSCCC(CC(=O)O)N
INCHI=InChI=1/C6H13NO2S/c1-10-3-2-5(7)4-6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H
INCHIAUX=QWVNCDVONVDGDV-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221265
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221265
SCANS=6350
56.051201	96.0
61.012402	223.0
87.027496	171.0
104.053398	999.0
147.049103	216.0
164.074493	397.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221267
PEPMASS=180.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106110 D-beta-homophenylalanine-HCl|(R)-3-Amino-4-phenylbutyric acid hydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)C[C@H](CC(=O)O)N
INCHI=InChI=1S/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m1/s1
INCHIAUX=OFVBLKINTLPEGH-SECBINFHSA-N
PUBMED=5706674
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221267
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221267
SCANS=6351
91.055901	133.0
103.056099	221.0
115.056503	172.0
117.071098	576.0
120.080498	999.0
145.067596	122.0
163.078293	93.0
180.102402	165.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221271
PEPMASS=130.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106123 L-beta-homoproline-HCl|(S)-2-(2-Pyrrolidinyl)acetic acid hydrochloride|2-[(2S)-pyrrolidin-2-yl]acetic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC(NC1)CC(=O)O
INCHI=InChI=1/C6H11NO2/c8-6(9)4-5-2-1-3-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1/f/h8H
INCHIAUX=ADSALMJPJUKESW-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221271
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221271
SCANS=6353
70.065804	999.0
71.048698	13.0
130.086807	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221273
PEPMASS=120.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106130 L-beta-homoserine|(R)-3-Amino-4-hydroxybutyric acid|(3R)-3-amino-4-hydroxybutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(CO)N)C(=O)O
INCHI=InChI=1/C4H9NO3/c5-3(2-6)1-4(7)8/h3,6H,1-2,5H2,(H,7,8)/t3-/m1/s1/f/h7H
INCHIAUX=BUZICZZQJDLXJN-GSVOUGTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221273
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221273
SCANS=6354
60.0453	999.0
84.044998	342.0
102.055199	776.0
120.066002	590.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221278
PEPMASS=219.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106150 L-beta-homotryptophan-HCl|(S)-3-Amino-4-(3-indolyl)butyric acid hydrochloride|(3S)-3-amino-4-(1H-indol-3-yl)butanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C2C(=C1)C(=CN2)CC(CC(=O)O)N
INCHI=InChI=1/C12H14N2O2/c13-9(6-12(15)16)5-8-7-14-11-4-2-1-3-10(8)11/h1-4,7,9,14H,5-6,13H2,(H,15,16)/t9-/m0/s1/f/h15H
INCHIAUX=DUVVFMLAHWNDJD-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221278
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221278
SCANS=6356
88.039597	159.0
117.058098	193.0
128.062302	216.0
129.070908	657.0
132.081696	409.0
143.074097	114.0
156.081299	999.0
184.076508	475.0
202.086304	898.0
219.113297	112.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221280
PEPMASS=196.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106160 L-beta-homotyrosine-HCl|(S)-3-Amino-4-(4-hydroxyphenyl)butyric acid hydrochloride|(3S)-3-amino-4-(4-hydroxyphenyl)butanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1CC(CC(=O)O)N)O
INCHI=InChI=1/C10H13NO3/c11-8(6-10(13)14)5-7-1-3-9(12)4-2-7/h1-4,8,12H,5-6,11H2,(H,13,14)/t8-/m0/s1/f/h13H
INCHIAUX=VUNPIAMEJXBAFP-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221280
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221280
SCANS=6357
91.055199	324.0
105.070999	379.0
119.050797	146.0
133.065796	999.0
136.076996	572.0
161.061203	156.0
179.070694	453.0
196.097305	180.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221282
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106170 L-beta-homovaline-HCl|(R)-3-Amino-4-methylpentanoic acid hydrochloride|L-beta-Leucine hydrochloride|(R)-3-Amino-4-methylvaleric acid|(3R)-3-amino-4-methylpentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)C(CC(=O)O)N
INCHI=InChI=1/C6H13NO2/c1-4(2)5(7)3-6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m1/s1/f/h8H
INCHIAUX=GLUJNGJDHCTUJY-RXMQYKEDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221282
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221282
SCANS=6358
69.071098	333.0
72.081299	999.0
73.066399	130.0
99.511101	103.0
115.965897	182.0
132.102402	265.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221284
PEPMASS=134.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106180 L-beta-homothreonine|(3R,4R)-3-Amino-4-hydroxypentanoic acid|(3R,4R)-3-amino-4-hydroxypentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C(CC(=O)O)N)O
INCHI=InChI=1/C5H11NO3/c1-3(7)4(6)2-5(8)9/h3-4,7H,2,6H2,1H3,(H,8,9)/t3-,4-/m1/s1/f/h8H
INCHIAUX=NIVRJEWVLMOZNV-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221284
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221284
SCANS=6359
70.066299	127.0
74.060699	999.0
98.060402	258.0
116.071602	342.0
134.081696	291.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221286
PEPMASS=248.032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106200 Pyridoxal-5'-phosphate monohydrate|PLP|Pyridoxal-5P|Codecarboxylase|Pyridoxal 5-phosphate|3-Hydroxy-2-methyl-5-((phosphonooxy)methyl)-4-pyridinecarboxaldehyde|Pyromijin|Hairoxal|Pidopidon|(4-formyl-5- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=NC=C(C(=C1O)C=O)COP(=O)(O)O
INCHI=InChI=1/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)/f/h12-13H
INCHIAUX=NGVDGCNFYWLIFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221286
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221286
SCANS=6360
67.054703	142.0
94.065804	360.0
122.060501	280.0
150.055893	999.0
248.032394	362.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221292
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106370 Sodium pantothenate|Vitamin B5|D-Pantothenic Acid|(R)-Pantothenate|(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)(CO)C(C(=O)NCCC(=O)O)O
INCHI=InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221292
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221292
SCANS=6363
70.0298	139.0
85.065201	135.0
90.055603	999.0
98.024002	261.0
116.035301	153.0
124.076599	252.0
184.098099	285.0
202.108505	429.0
220.1185	648.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221294
PEPMASS=162.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106380 L-2-Aminoadipic Acid|L-Aad|L-Ho-Glu|L-2-Aminoadipate|L-alpha-Aminoadipic Acid|(S)-2-Aminohexanedioic acid|L-Homoglutamic acid|L-2-Aminohexanedioate|(2S)-2-aminohexanedioic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m0/s1/f/h8,10H
INCHIAUX=OYIFNHCXNCRBQI-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221294
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221294
SCANS=6364
98.060898	999.0
116.072197	290.0
144.067398	289.0
162.076599	181.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221296
PEPMASS=140.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106390 6-Hydroxynicotinic Acid|6-Hydroxynicotinate|6-Hydroxypyridine-3-carboxylic acid|2-Hydroxy-5-pyridinecarboxylic acid|,6-Dihydro-6-oxo-3-pyridinecarboxylic acid|6-oxo-1H-pyridine-3-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=O)NC=C1C(=O)O
INCHI=InChI=1/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/f/h7,9H
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221296
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221296
SCANS=6365
66.035698	22.0
78.034798	97.0
94.029701	77.0
95.014	22.0
98.964798	30.0
112.040398	12.0
122.024902	350.0
140.034698	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221298
PEPMASS=140.035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106393 6-Hydroxynicotinic Acid|6-Hydroxynicotinate|6-Hydroxypyridine-3-carboxylic acid|2-Hydroxy-5-pyridinecarboxylic acid|,6-Dihydro-6-oxo-3-pyridinecarboxylic acid|6-oxo-1H-pyridine-3-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=O)NC=C1C(=O)O
INCHI=InChI=1/C6H5NO3/c8-5-2-1-4(3-7-5)6(9)10/h1-3H,(H,7,8)(H,9,10)/f/h7,9H
INCHIAUX=BLHCMGRVFXRYRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221298
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221298
SCANS=6366
66.036697	239.0
78.035599	999.0
94.030899	474.0
122.024902	617.0
140.034698	545.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221300
PEPMASS=220.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106400 O-Succinyl-L-homoserine|O-Succinylhomoserine|(2S)-2-amino-4-(3-carboxypropanoyloxy)butanoic acid|(2S)-2-amino-4-(4-hydroxy-4-oxobutanoyl)oxybutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(COC(=O)CCC(=O)O)C(C(=O)O)N
INCHI=InChI=1/C8H13NO6/c9-5(8(13)14)3-4-15-7(12)2-1-6(10)11/h5H,1-4,9H2,(H,10,11)(H,13,14)/t5-/m0/s1/f/h10,13H
INCHIAUX=GNISQJGXJIDKDJ-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221300
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221300
SCANS=6367
73.0298	112.0
74.024902	175.0
74.061203	541.0
84.0457	123.0
101.024696	287.0
102.055702	999.0
120.066803	298.0
220.082108	282.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221302
PEPMASS=144.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106520 4-Methyl-5-thiazoleethanol|MHT|Sulfurol|Hemineurine|4-Methyl-5-hydroxyethylthiazole|2-(4-methyl-1,3-thiazol-5-yl)ethanol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=C(SC=N1)CCO
INCHI=InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
INCHIAUX=BKAWJIRCKVUVED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221302
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221302
SCANS=6368
112.025497	159.0
113.032501	778.0
126.041199	381.0
144.048294	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221304
PEPMASS=144.048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106523 4-Methyl-5-thiazoleethanol|MHT|Sulfurol|Hemineurine|4-Methyl-5-hydroxyethylthiazole|2-(4-methyl-1,3-thiazol-5-yl)ethanol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=C(SC=N1)CCO
INCHI=InChI=1/C6H9NOS/c1-5-6(2-3-8)9-4-7-5/h4,8H,2-3H2,1H3
INCHIAUX=BKAWJIRCKVUVED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221304
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221304
SCANS=6369
70.996498	143.0
72.004097	73.0
80.0504	80.0
85.011703	85.0
112.022499	574.0
113.030296	999.0
126.038696	147.0
144.048294	68.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221308
PEPMASS=175.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106560 L(+)-Arginine|Arg|2-Amino-5-guanidinovaleric Acid|(S)-2-Amino-5-guanidinopentanoic Acid|Argamine|Argivene|Detoxargin|Levargin|(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(C(=O)O)N)CN=C(N)N
INCHI=InChI=1/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/t4-/m0/s1/f/h11H,8-9H2
INCHIAUX=ODKSFYDXXFIFQN-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221308
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221308
SCANS=6371
70.066399	999.0
116.0718	345.0
130.099106	169.0
158.094101	130.0
175.119507	601.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221310
PEPMASS=175.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106580 N-alpha-Acetyl-L-ornithine|Ac-Orn|AOR|(2S)-2-acetamido-5-aminopentanoic acid|(2S)-2-acetamido-5-aminopentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=O)NC(CCCN)C(=O)O
INCHI=InChI=1/C7H14N2O3/c1-5(10)9-6(7(11)12)3-2-4-8/h6H,2-4,8H2,1H3,(H,9,10)(H,11,12)/t6-/m0/s1/f/h9,11H
INCHIAUX=JRLGPAXAGHMNOL-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221310
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221310
SCANS=6372
70.065903	999.0
71.050301	123.0
74.024696	93.0
112.076302	141.0
115.086601	978.0
116.071404	387.0
157.097702	189.0
158.082306	318.0
175.1082	183.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221312
PEPMASS=162.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106590 O-Acetyl-L-homoserine hydrochloride|Ac-HSer|(2S)-4-(acetyloxy)-2-aminobutanoic acid|(2S)-4-acetyloxy-2-aminobutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=O)OCCC(C(=O)O)N
INCHI=InChI=1/C6H11NO4/c1-4(8)11-3-2-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1/f/h9H
INCHIAUX=FCXZBWSIAGGPCB-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221312
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221312
SCANS=6373
56.0508	96.0
74.024101	248.0
74.060303	637.0
84.0448	185.0
102.054901	999.0
120.065399	327.0
162.076599	181.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221314
PEPMASS=131.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106600 Agmatine sulfate salt|1-Amino-4-guanidinobutane sulfate salt|4-Guanidinobutylamine sulfate salt|N-(4-Aminobutyl)guanidine sulfate salt|2-(4-aminobutyl)guanidine [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN=C(N)N)CN
INCHI=InChI=1/C5H14N4/c6-3-1-2-4-9-5(7)8/h1-4,6H2,(H4,7,8,9)/f/h7-8H2
INCHIAUX=QYPPJABKJHAVHS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221314
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221314
SCANS=6374
60.056999	123.0
72.081398	999.0
99.511497	167.0
114.103104	353.0
115.965797	203.0
131.129593	385.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221316
PEPMASS=245.234
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106610 N1-Acetylspermine Trihydrochloride|N'-Monoacetylspermine|N-[3-[4-(3-aminopropylamino)butylamino]propyl]acetamide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=O)NCCCNCCCCNCCCN
INCHI=InChI=1/C12H28N4O/c1-12(17)16-11-5-10-15-8-3-2-7-14-9-4-6-13/h14-15H,2-11,13H2,1H3,(H,16,17)/f/h16H
INCHIAUX=GUNURVWAJRRUAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221316
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221316
SCANS=6375
84.0812	514.0
100.075996	999.0
112.112801	899.0
129.139496	655.0
171.150208	581.0
245.2341	567.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221318
PEPMASS=339.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106620 5-Aminoimidazole-4-carboxamide-1-beta-D-ribofuranosyl 5'-monophosphate|ZMP|AICAR|AICAR monophosphate|Z-nucleotide|AICAriboside 5'-monophosphate|N1-(beta-D-5'-Phosphoribofuranosyl)-5-aminoimidazole-4-c [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC(=C(N1C2C(C(C(O2)COP(=O)(O)O)O)O)N)C(=O)N
INCHI=InChI=1/C9H15N4O8P/c10-7-4(8(11)16)12-2-13(7)9-6(15)5(14)3(21-9)1-20-22(17,18)19/h2-3,5-6,9,14-15H,1,10H2,(H2,11,16)(H2,17,18,19)/t3-,5-,6-,9-/m1/s1/f/h17-18H,11H2
INCHIAUX=NOTGFIUVDGNKRI-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221318
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221318
SCANS=6376
97.028702	393.0
110.0355	999.0
127.061798	332.0
206.057098	124.0
339.070587	145.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221320
PEPMASS=161.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106640 D-Ala-D-ala|D-Alanyl-D-alanine|D-Alaninyl-D-alanine|(2R)-2-[[(2R)-2-aminopropanoyl]amino]propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C(=O)NC(C)C(=O)O)N
INCHI=InChI=1/C6H12N2O3/c1-3(7)5(9)8-4(2)6(10)11/h3-4H,7H2,1-2H3,(H,8,9)(H,10,11)/t3-,4-/m1/s1/f/h8,10H
INCHIAUX=DEFJQIDDEAULHB-QWWZWVQMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221320
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221320
SCANS=6377
90.055603	877.0
115.086197	184.0
161.092606	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221322
PEPMASS=298.097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106750 5'-Deoxy-5'-Methylthioadenosine|MTA|Vitamin L2|Thiomethyladenosine|5-Methylthioadenosine|(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CSCC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O
INCHI=InChI=1/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1/f/h12H2
INCHIAUX=WUUGFSXJNOTRMR-IOSLPCCCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221322
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221322
SCANS=6378
119.0373	92.0
136.062393	999.0
298.097412	103.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221324
PEPMASS=269.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106800 Formononetin|Formononectin|Formononetol|Biochanin B|Neochanin|7-Hydroxy-4'-Methoxyisoflavone|7-Hydroxy-3-(4-methoxyphenyl)chromone|7-Hydroxy-3-(4-methoxyphenyl)-4-benzopyrone|7-Hydroxy-3-(4-methoxyphe [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)O
INCHI=InChI=1/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=CCMSLIB00000221324
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221324
SCANS=6379
118.0438	102.0
197.062698	253.0
213.094498	110.0
225.058197	106.0
226.065201	115.0
237.057999	147.0
253.053299	161.0
254.060806	114.0
269.08139	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221326
PEPMASS=258.111
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106810 sn-Glycero-3-phosphocholine 1:1 cadmium chloride adduct|L-alpha-Glycerophosphorylcholine|L-alpha-Glycerol Phosphorylcholine|Choline Alphoscerate|2-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxyeth [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CCOP(=O)(O)OCC(CO)O
INCHI=InChI=1/C8H20NO6P/c1-9(2,3)4-5-14-16(12,13)15-7-8(11)6-10/h8,10-11H,4-7H2,1-3H3/p+1/t8-/m1/s1/fC8H21NO6P/h12H/q+1
INCHIAUX=SUHOQUVVVLNYQR-MRVPVSSYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221326
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221326
SCANS=6380
86.097099	269.0
98.985298	135.0
104.107597	999.0
125.001198	363.0
184.074799	91.0
258.110596	292.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221328
PEPMASS=380.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106830 S-Lactoylglutathione|S-Pyruvoylglutathione|S-Pyruvylglutathione|(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(2R)-2-hydroxypropanoyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C(=O)SCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N)O
INCHI=InChI=1/C13H21N3O8S/c1-6(17)13(24)25-5-8(11(21)15-4-10(19)20)16-9(18)3-2-7(14)12(22)23/h6-8,17H,2-5,14H2,1H3,(H,15,21)(H,16,18)(H,19,20)(H,22,23)/t6-,7+,8+/m1/s1/f/h15-16,19,22H
INCHIAUX=VDYDCVUWILIYQF-CSMHCCOUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221328
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221328
SCANS=6381
76.022797	835.0
84.045097	592.0
116.017899	207.0
130.035995	322.0
148.044098	583.0
162.024399	203.0
233.060593	999.0
251.071793	209.0
380.112701	480.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221330
PEPMASS=120.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT106950 L-allo-threonine|allo-Thr|L-Allothreonine|(2S,3S)-2-Amino-3-hydroxybutyric Acid|(2S,3S)-2-amino-3-hydroxybutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C(C(=O)O)N)O
INCHI=InChI=1/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m0/s1/f/h7H
INCHIAUX=AYFVYJQAPQTCCC-HRFVKAFMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221330
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221330
SCANS=6382
56.050499	216.0
74.060402	950.0
84.044197	500.0
102.054497	999.0
120.066002	315.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221332
PEPMASS=489.115
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107070 Cytidine 5'-diphosphocholine|CDPC|CDP-choline|Citicoline|Citicholine|Citidoline|Colite|Cytidindiphosphocholin|Choline cytidine diphosphate|Audes|Citifar|Cyscholin|Haocolin|Hornbest|Neucolis|Reagin|Rex [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CCOP(=O)([O-])OP(=O)(O)OCC1C(C(C(O1)N2C=CC(=NC2=O)N)O)O
INCHI=InChI=1/C14H26N4O11P2/c1-18(2,3)6-7-26-30(22,23)29-31(24,25)27-8-9-11(19)12(20)13(28-9)17-5-4-10(15)16-14(17)21/h4-5,9,11-13,19-20H,6-8H2,1-3H3,(H3-,15,16,21,22,23,24,25)/t9-,11-,12-,13-/m1/s1/f/h24H,15H2
INCHIAUX=RZZPDXZPRHQOCG-OJAKKHQRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221332
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221332
SCANS=6383
86.097099	158.0
105.070801	130.0
125.000702	99.0
184.074295	999.0
264.04071	520.0
360.061005	207.0
378.071198	129.0
489.115112	347.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221334
PEPMASS=324.06
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107100 Cytidine-5'-monophosphate monohydrate|CMP|C-5???-P|5'-CMP|Cytidylic acid|cytidylate|[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)O)O)O
INCHI=InChI=1/C9H14N3O8P/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18/h1-2,4,6-8,13-14H,3H2,(H2,10,11,15)(H2,16,17,18)/t4-,6-,7-,8-/m1/s1/f/h16-17H,10H2
INCHIAUX=IERHLVCPSMICTF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221334
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221334
SCANS=6384
95.024597	59.0
97.028397	58.0
112.050598	999.0
324.059692	23.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221336
PEPMASS=364.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107140 Guanosine-5'-monophosphate|GMP|G-5'-P|5'-GMP|Guanosine monophosphate|Guanylic acid|[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC2=C(N1C3C(C(C(O3)COP(=O)(O)O)O)O)NC(=NC2=O)N
INCHI=InChI=1/C10H14N5O8P/c11-10-13-7-4(8(18)14-10)12-2-15(7)9-6(17)5(16)3(23-9)1-22-24(19,20)21/h2-3,5-6,9,16-17H,1H2,(H2,19,20,21)(H3,11,13,14,18)/t3-,5-,6-,9-/m1/s1/f/h13,19-20H,11H2
INCHIAUX=RQFCJASXJCIDSX-UUOKFMHZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221336
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221336
SCANS=6385
97.029198	59.0
110.0355	67.0
135.030807	217.0
152.057098	999.0
364.065796	45.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221337
PEPMASS=162.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107170 L-Carnitine|Vitamin BT|(-)-beta-Hydroxy-gamma-(trimethylammonio)butyrate|Levocarnitine|L-gamma-Trimethyl-beta-hydroxybutyrobetaine|(3R)-3-hydroxy-4-trimethylazaniumylbutanoate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CC(CC(=O)[O-])O
INCHI=InChI=1/C7H15NO3/c1-8(2,3)5-6(9)4-7(10)11/h6,9H,4-5H2,1-3H3/t6-/m1/s1
INCHIAUX=PHIQHXFUZVPYII-ZCFIWIBFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221337
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221337
SCANS=6386
60.082901	132.0
85.030602	260.0
102.093803	197.0
103.041199	473.0
162.113007	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221339
PEPMASS=156.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107180 L-Histidine|L-His|L-alpha-Amino-beta-imidazolepropionic Acid|Glyoxaline-5-alanine|(S)-2-Amino-3-(4-imidazolyl)propionic acid|(2S)-2-amino-3-(3H-imidazol-4-yl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(NC=N1)CC(C(=O)O)N
INCHI=InChI=1/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/t5-/m0/s1/f/h9-10H
INCHIAUX=HNDVDQJCIGZPNO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221339
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221339
SCANS=6387
83.060699	171.0
93.044899	119.0
110.071503	999.0
156.077301	253.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221341
PEPMASS=147.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107190 L-(+)-Lysine|Lys|Lysine acid|2,6-diaminohexanoic acid|(2S)-2,6-diaminohexanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN)CC(C(=O)O)N
INCHI=InChI=1/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m0/s1/f/h9H
INCHIAUX=KDXKERNSBIXSRK-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221341
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221341
SCANS=6388
67.055801	53.0
84.078598	999.0
84.308701	90.0
130.084106	326.0
147.113297	104.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221343
PEPMASS=220.12
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107310 trans-Zeatin|ZEE|6-(4-Hydroxy-3-methylbut-2-enylamino)purine|N6-(4-Hydroxy-3-methyl-2-buten-1-yl)adenine|(E)-2-methyl-4-(7H-purin-6-ylamino)but-2-en-1-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=CCNC1=NC=NC2=C1NC=N2)CO
INCHI=InChI=1/C10H13N5O/c1-7(4-16)2-3-11-9-8-10(13-5-12-8)15-6-14-9/h2,5-6,16H,3-4H2,1H3,(H2,11,12,13,14,15)/b7-2+/f/h11-12H
INCHIAUX=UZKQTCBAMSWPJD-FARCUNLSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221343
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221343
SCANS=6389
119.036903	159.0
136.062897	999.0
148.0634	146.0
185.082901	62.0
202.110199	180.0
220.119797	482.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221345
PEPMASS=336.167
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107380 6-(gamma,gamma-Dimethylallylamino)purine riboside|2iP Riboside|Riboprine|Isopentenyladenosine|Dimethylallyladenosine|N-Isopentenyladenosine|2iPA|Isopentenyl adenine riboside|N6-(gamma,gamma-Dimethylal [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=CCNC1=NC=NC2=C1N=CN2C3C(C(C(O3)CO)O)O)C
INCHI=InChI=1/C15H21N5O4/c1-8(2)3-4-16-13-10-14(18-6-17-13)20(7-19-10)15-12(23)11(22)9(5-21)24-15/h3,6-7,9,11-12,15,21-23H,4-5H2,1-2H3,(H,16,17,18)/t9-,11-,12-,15-/m1/s1/f/h16H
INCHIAUX=USVMJSALORZVDV-SDBHATRESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221345
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221345
SCANS=6390
69.073303	120.0
119.040199	154.0
136.065598	999.0
148.066803	656.0
204.127197	553.0
336.167114	279.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221347
PEPMASS=163.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107420 1,6-Anhydro-beta-D-glucose|Levoglucosan|Leucoglucosan|1,6-Anhydro-beta-D-glucopyranose|(1R,2S,3S,4R,5R)-6,8-dioxabicyclo[3.2.1]octane-2,3,4-triol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C2C(C(C(C(O1)O2)O)O)O
INCHI=InChI=1/C6H10O5/c7-3-2-1-10-6(11-2)5(9)4(3)8/h2-9H,1H2/t2-,3-,4+,5-,6-/m1/s1
INCHIAUX=TWNIBLMWSKIRAT-VFUOTHLCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221347
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221347
SCANS=6391
73.048203	266.0
99.511398	136.0
133.051102	999.0
149.044998	600.0
163.0634	693.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221349
PEPMASS=251.07
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107480 gamma-Glu-Cys|L-gamma-Glutamyl-L-cysteine|Des-Gly-glutathione Reduced Form|5-L-Glutamyl-L-cysteine|L-gamma-Glutamylcysteine|(2S)-2-amino-5-[[(2R)-1-hydroxy-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopent [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(=O)NC(CS)C(=O)O)C(C(=O)O)N
INCHI=InChI=1/C8H14N2O5S/c9-4(7(12)13)1-2-6(11)10-5(3-16)8(14)15/h4-5,16H,1-3,9H2,(H,10,11)(H,12,13)(H,14,15)/t4-,5-/m0/s1/f/h10,12,14H
INCHIAUX=RITKHVBHSGLULN-WHFBIAKZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221349
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221349
SCANS=6392
74.022903	90.0
84.045502	999.0
85.044899	83.0
120.013496	81.0
122.028999	111.0
130.050705	236.0
151.985992	112.0
186.024506	110.0
188.043503	50.0
241.033401	122.0
251.070099	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221351
PEPMASS=118.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107550 5-Aminovaleric acid|5-Aminopentanoate|delta-Aminovalerate|5-Aminopentanoic acid|Homopiperidinic acid|5-aminopentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CCN)CC(=O)O
INCHI=InChI=1/C5H11NO2/c6-4-2-1-3-5(7)8/h1-4,6H2,(H,7,8)/f/h7H
INCHIAUX=JJMDCOVWQOJGCB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221351
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221351
SCANS=6393
55.055401	142.0
56.051201	59.0
83.049797	79.0
100.076401	344.0
101.059998	999.0
118.0868	271.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221353
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107580 DL-2-Aminobutyric acid|AABA|Abu|DL-2-Amino-n-butyric acid|Butyrine|DL-2-Aminobutanoic acid|DL-alpha-Aminobutanoic acid|(2S)-2-aminobutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCC(C(=O)O)N
INCHI=InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H
INCHIAUX=QWCKQJZIFLGMSD-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221353
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221353
SCANS=6394
58.066399	999.0
99.511002	98.0
104.071098	283.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221355
PEPMASS=209.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107600 3,4-Dimethoxycinnamic acid|Dimethylcaffeic acid|3,4-Dimethoxyphenyl-2-propenoic acid|3-(3,4-Dimethoxyphenyl)acrylic Acid|(E)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=C(C=C(C=C1)C=CC(=O)O)OC
INCHI=InChI=1/C11H12O4/c1-14-9-5-3-8(4-6-11(12)13)7-10(9)15-2/h3-7H,1-2H3,(H,12,13)/b6-4+/f/h12H
INCHIAUX=HJBWJAPEBGSQPR-GQCTYLIASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221355
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221355
SCANS=6395
99.533096	496.0
135.037704	223.0
191.057602	506.0
193.029205	999.0
209.081406	687.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221357
PEPMASS=209.081
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107610 3,5-Dimethoxycinnamic acid|3,5-Dimethoxyphenyl-2-propenoic acid|(E)-3-(3,5-dimethoxyphenyl)prop-2-enoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1)C=CC(=O)O)OC
INCHI=InChI=1/C11H12O4/c1-14-9-5-8(3-4-11(12)13)6-10(7-9)15-2/h3-7H,1-2H3,(H,12,13)/b4-3+/f/h12H
INCHIAUX=VLSRUFWCGBMYDJ-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221357
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221357
SCANS=6396
90.528801	209.0
99.536903	999.0
100.535599	512.0
111.0466	816.0
112.0438	284.0
117.025803	162.0
135.041901	126.0
135.904694	161.0
138.002396	136.0
191.058899	384.0
193.032806	680.0
209.081406	377.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221362
PEPMASS=96.0449
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107640 3-Hydroxypyridine|3-Pyridinol|beta-Oxypyridine|Pyridin-3-ol|3-Oxopyridine|3-Pyridone|3-Pyridyl alcohol|pyridin-3-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CN=C1)O
INCHI=InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221362
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221362
SCANS=6398
68.051201	54.0
78.035698	32.0
96.010399	8.0
96.044899	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221364
PEPMASS=96.0449
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107643 3-Hydroxypyridine|3-Pyridinol|beta-Oxypyridine|Pyridin-3-ol|3-Oxopyridine|3-Pyridone|3-Pyridyl alcohol|pyridin-3-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CN=C1)O
INCHI=InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H
INCHIAUX=GRFNBEZIAWKNCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221364
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221364
SCANS=6399
68.050301	113.0
78.034698	98.0
79.041199	21.0
96.044899	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221366
PEPMASS=121.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107770 D-(-)-Erythrose|(2R,3R)-(-)-Erythrose|2,3,4-Trihydroxybutanal|(3R,4R)-oxolane-2,3,4-triol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(C(O1)O)O)O
INCHI=InChI=1/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3-,4?/m1/s1
INCHIAUX=FMAORJIQYMIRHF-HERZVMAMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221366
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221366
SCANS=6400
77.029099	545.0
91.042503	494.0
93.0578	999.0
121.050102	314.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221367
PEPMASS=261.038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107850 D-Mannose-6-phosphate mono sodium salt|Man-6P|6-phosphono-D-mannopyranose|[(2R,3S,4S,5S)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl dihydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C1C(C(C(C(O1)O)O)O)O)OP(=O)(O)O
INCHI=InChI=1/C6H13O9P/c7-3-2(1-14-16(11,12)13)15-6(10)5(9)4(3)8/h2-10H,1H2,(H2,11,12,13)/t2-,3-,4+,5+,6u/m1/s1/f/h11-12H
INCHIAUX=NBSCHQHZLSJFNQ-RWOPYEJCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221367
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221367
SCANS=6401
69.033302	246.0
80.971001	54.0
81.033302	166.0
85.028099	211.0
97.026703	92.0
98.983597	999.0
99.044296	76.0
99.509598	124.0
100.512001	58.0
109.028	846.0
127.036797	421.0
145.0504	74.0
207.002701	56.0
207.026703	58.0
225.009003	179.0
243.021805	517.0
261.037506	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221369
PEPMASS=263.053
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107920 D-Sorbitol-6-phosphate barium salt|D-Glucitol 6-phosphate|[(2R,3R,4R,5S)-2,3,4,5,6-pentahydroxyhexyl] dihydrogen phosphate [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(C(C(C(COP(=O)(O)O)O)O)O)O)O
INCHI=InChI=1/C6H15O9P/c7-1-3(8)5(10)6(11)4(9)2-15-16(12,13)14/h3-11H,1-2H2,(H2,12,13,14)/t3-,4+,5+,6+/m0/s1/f/h12-13H
INCHIAUX=GACTWZZMVMUKNG-SLPGGIOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221369
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221369
SCANS=6402
69.0327	333.0
93.068604	174.0
105.069099	157.0
121.063797	313.0
147.063202	189.0
154.907196	424.0
166.906906	153.0
182.902405	131.0
196.917404	324.0
208.914795	169.0
238.926804	126.0
263.053192	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221371
PEPMASS=150.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT107990 2,2',2''-Nitrilotriethanol|TEA|Trolamine|Triethanolamine|Tris(2-hydroxyethyl)amine|Tri-beta-hydroxyethylamine|(2-Hydroxyethyl)amine|Trihydroxyethylamine|2,2',2''-Trihydroxytriethylamine|Daltogen|Triet [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CO)N(CCO)CCO
INCHI=InChI=1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
INCHIAUX=GSEJCLTVZPLZKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221371
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221371
SCANS=6403
70.0672	450.0
88.077797	413.0
114.094398	159.0
132.104599	607.0
150.113007	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221373
PEPMASS=146.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108000 L-beta-Homoisoleucine hydrochloride|(3R,4S)-3-Amino-4-methylhexanoic acid hydrochloride [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCC(C)C(CC(=O)O)N
INCHI=InChI=1S/C7H15NO2/c1-3-5(2)6(8)4-7(9)10/h5-6H,3-4,8H2,1-2H3,(H,9,10)/t5-,6+/m0/s1
INCHIAUX=JHEDYGILOIBOTL-NTSWFWBYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221373
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221373
SCANS=6404
69.071503	297.0
83.0867	355.0
86.096901	999.0
146.118103	297.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221375
PEPMASS=180.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108010 L-beta-Homophenylalanine hydrochloride|(S)-3-Amino-4-phenylbutyric acid hydrochloride|(3S)-3-amino-4-phenylbutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C(C=C1)CC(CC(=O)O)N
INCHI=InChI=1/C10H13NO2/c11-9(7-10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1/f/h12H
INCHIAUX=OFVBLKINTLPEGH-VIFPVBQESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221375
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221375
SCANS=6405
77.039803	57.0
91.055702	125.0
103.055801	209.0
115.056	162.0
117.070801	557.0
120.080704	999.0
145.067307	112.0
163.077499	90.0
180.102402	160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221377
PEPMASS=440.278
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108130 1-Lauroyl-2-Hydroxy-sn-Glycero-3-Phosphocholine|12:0 LysoPC|1-Dodecanoyllysolecithin|Phosphocholine,1-Lauroyl-2-Hydroxy-sn-Glycero-3-|[(2R)-3-dodecanoyloxy-2-hydroxypropyl] 2-trimethylazaniumylethyl p [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
INCHI=InChI=1/C20H42NO7P/c1-5-6-7-8-9-10-11-12-13-14-20(23)26-17-19(22)18-28-29(24,25)27-16-15-21(2,3)4/h19,22H,5-18H2,1-4H3/t19-/m1/s1
INCHIAUX=BWKILASWCLJPBO-LJQANCHMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221377
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221377
SCANS=6406
86.0998	518.0
104.110901	772.0
125.005096	362.0
184.078003	999.0
422.280701	129.0
440.27771	452.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221379
PEPMASS=412.246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108140 1-Decanoyl-2-Hydroxy-sn-Glycero-3-Phosphocholine|10:0 LysoPC|1-decanoyl-sn-glycero-3-phosphocholine|1-Capryl-2-lysophosphatidylcholine|1-Decanoyllysolecithin|Phosphocholine,1-Decanoyl-2-Hydroxy-sn-Gly [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)O
INCHI=InChI=1/C18H38NO7P/c1-5-6-7-8-9-10-11-12-18(21)24-15-17(20)16-26-27(22,23)25-14-13-19(2,3)4/h17,20H,5-16H2,1-4H3/t17-/m1/s1
INCHIAUX=SECPDKKEUKDCPG-QGZVFWFLSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221379
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221379
SCANS=6407
60.084099	51.0
86.0998	520.0
98.988701	72.0
104.110703	787.0
125.004898	373.0
166.069305	62.0
184.077805	999.0
229.188202	77.0
394.246887	125.0
412.246399	440.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221381
PEPMASS=611.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108340 cyanidin-3,5-di-O-glucoside chloride|Cynd-3-Glc-5-Glc|Cyanin|2-(3,4-Dihydroxyphenyl)-3,5-bis(beta-D-glucopyranosyloxy)-7-hydroxy-1-benzopyrylium|(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-7-hydroxy-5 [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
INCHI=InChI=1/C27H30O16/c28-7-17-19(33)21(35)23(37)26(42-17)40-15-5-10(30)4-14-11(15)6-16(25(39-14)9-1-2-12(31)13(32)3-9)41-27-24(38)22(36)20(34)18(8-29)43-27/h1-6,17-24,26-29,33-38H,7-8H2,(H2-,30,31,32)/p+1/t17-,18-,19-,20-,21+,22+,23-,24-,26-,27-/m1/s1/fC27H31O16/h30-32H/q+1
INCHIAUX=RDFLLVCQYHQOBU-ZOTFFYTFSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221381
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221381
SCANS=6408
287.055786	999.0
449.10791	146.0
611.161194	206.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221383
PEPMASS=449.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108350 Ideain chloride|Cynd-3-Gal|cyanidin-3-O-galactoside|3-(Galactosyloxy)-3',4',5,7-tetrahydroxyflavylium|(2S,3R,4S,5R,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)ox [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
INCHI=InChI=1/C21H20O11/c22-7-16-17(27)18(28)19(29)21(32-16)31-15-6-10-12(25)4-9(23)5-14(10)30-20(15)8-1-2-11(24)13(26)3-8/h1-6,16-19,21-22,27-29H,7H2,(H3-,23,24,25,26)/p+1/t16-,17+,18+,19-,21-/m1/s1/fC21H21O11/h23-26H/q+1
INCHIAUX=RKWHWFONKJEUEF-WVXKDWSHSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221383
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221383
SCANS=6409
109.030296	11.0
137.025497	45.0
157.067398	13.0
185.063095	16.0
213.057297	42.0
231.067703	11.0
241.052902	19.0
287.056793	999.0
288.062988	17.0
449.108398	141.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221386
PEPMASS=493.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108370 malvidin-3-galactoside chloride|Malv-3-Gal|Primulin|malvidin-3-o-beta-d-galactopyranoside|(2S,3R,4S,5R,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxan [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O
INCHI=InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19+,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1
INCHIAUX=PXUQTDZNOHRWLI-XSEKTIEYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221386
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221386
SCANS=6411
287.058014	119.0
315.052704	206.0
331.082489	999.0
493.134613	205.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221389
PEPMASS=655.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108380 Malvin chloride|Malv-3-Glc-5-Glc|malvidin-3,5-di-O-glucoside|Malvoside|3,5-Bis(beta-D-glucopyranosyloxy)-7-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium|(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4- [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
INCHI=InChI=1/C29H34O17/c1-40-15-3-10(4-16(41-2)20(15)33)27-17(44-29-26(39)24(37)22(35)19(9-31)46-29)7-12-13(42-27)5-11(32)6-14(12)43-28-25(38)23(36)21(34)18(8-30)45-28/h3-7,18-19,21-26,28-31,34-39H,8-9H2,1-2H3,(H-,32,33)/p+1/t18-,19-,21-,22-,23+,24+,25-,26-,28-,29-/m1/s1/fC29H35O17/h32-33H/q+1
INCHIAUX=CILLXFBAACIQNS-BTXJZROQSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221389
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221389
SCANS=6412
315.05069	52.0
331.082306	999.0
493.135803	175.0
655.187378	277.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221391
PEPMASS=493.135
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108390 Oenin|Malv-3-Glc|malvidin-3-O-glucoside|Cyclamin|Enin|malvidin-3-o-beta-d-glucopyranoside|3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-benzopyrylium|(2S,3R,4S,5S,6R)- [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1O)OC)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O
INCHI=InChI=1/C23H24O12/c1-31-14-3-9(4-15(32-2)18(14)27)22-16(7-11-12(26)5-10(25)6-13(11)33-22)34-23-21(30)20(29)19(28)17(8-24)35-23/h3-7,17,19-21,23-24,28-30H,8H2,1-2H3,(H2-,25,26,27)/p+1/t17-,19-,20+,21-,23-/m1/s1/fC23H25O12/h25-27H/q+1
INCHIAUX=PXUQTDZNOHRWLI-OXUVVOBNSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221391
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221391
SCANS=6413
287.058197	121.0
315.053314	203.0
331.082703	999.0
493.134613	193.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221393
PEPMASS=463.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108400 peonidin-3-o-beta-d-glucopyranoside|Pend-3-Glc|oxycoccicyanin|peonidin-3-o-beta-d-glucopyranoside|3-(Glucosyloxy)-4',5,7-trihydroxy-3'-methoxyflavylium|(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(4-hydroxy-3 [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
INCHI=InChI=1/C22H22O11/c1-30-15-4-9(2-3-12(15)25)21-16(7-11-13(26)5-10(24)6-14(11)31-21)32-22-20(29)19(28)18(27)17(8-23)33-22/h2-7,17-20,22-23,27-29H,8H2,1H3,(H2-,24,25,26)/p+1/t17-,18-,19+,20-,22-/m1/s1/fC22H23O11/h24-26H/q+1
INCHIAUX=ZZWPMFROUHHAKY-OUUKCGNVSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221393
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221393
SCANS=6414
258.054688	109.0
286.049591	294.0
301.071686	999.0
463.123993	174.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221395
PEPMASS=595.166
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108420 Datiscin|Datc-3-Glc-6pp-Rha|datiscetin-3-O-rutinoside|5,7-dihydroxy-2-(2-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=CC=C5O)O)O)O)O)O)O
INCHI=InChI=1/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)6-10(28)7-14(16)40-24(25)11-4-2-3-5-12(11)29/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
INCHIAUX=BJJCTXDEJUWVIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221395
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221395
SCANS=6415
71.050499	47.0
85.029503	88.0
111.008904	14.0
121.029404	17.0
129.056396	33.0
133.029297	14.0
147.060898	10.0
153.019501	24.0
165.019196	33.0
213.055298	25.0
231.068207	12.0
241.050095	31.0
269.045593	14.0
287.055298	999.0
288.059509	12.0
449.106995	55.0
595.166321	17.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221399
PEPMASS=451.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108460 Flavanomarein|iOkn-7-Glc|isookanin-7-glucoside|iso-Okanin-7-glucoside|3',4',7,8-Tetrahydroxyflavanone-7-O-glucoside|(2S)-2-(3,4-dihydroxyphenyl)-8-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydro [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(OC2=C(C1=O)C=CC(=C2O)OC3C(C(C(C(O3)CO)O)O)O)C4=CC(=C(C=C4)O)O
INCHI=InChI=1/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1
INCHIAUX=DGGOLFCPSUVVHX-RTHJTPBESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221399
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221399
SCANS=6417
79.017998	25.0
89.038696	49.0
107.015198	30.0
107.051102	18.0
117.033997	86.0
125.023598	34.0
135.044403	95.0
145.029007	132.0
153.017899	385.0
163.039505	433.0
169.064499	15.0
179.0354	62.0
197.057693	43.0
225.053604	48.0
243.064499	20.0
253.047806	40.0
271.059998	93.0
274.047485	26.0
288.058289	16.0
289.069611	999.0
290.073914	18.0
451.123993	11.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221403
PEPMASS=481.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108480 Gossypin|Gosp-8-Glc|gossypetin-8-glucoside|3,5,7,3',4'-Pentahydroxy-8-O-glucosylflavone|3,5,7,8,3',4'-Hexahydroxyflavone-8-glucoside|2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-8-[(2S,3R,4S,5S,6R)-3,4,5- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(O2)C(=C(C=C3O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
INCHI=InChI=1/C21H20O13/c22-5-11-13(27)15(29)17(31)21(32-11)34-19-10(26)4-9(25)12-14(28)16(30)18(33-20(12)19)6-1-2-7(23)8(24)3-6/h1-4,11,13,15,17,21-27,29-31H,5H2/t11-,13-,15+,17-,21+/m1/s1
INCHIAUX=SJRXVLUZMMDCNG-KKPQBLLMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221403
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221403
SCANS=6419
99.510696	50.0
169.011703	85.0
245.042694	54.0
319.04541	999.0
481.098206	341.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221404
PEPMASS=611.198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108490 Hesperidin|Hesp-7-Glc-6pp-Rha|Vitamin P|Hesperidoside|hesperetin-7-O-rutinoside|Hesperetin 7-rhamnoglucoside|Bioflavonoid|Citrin|Cirantin|Hesperetin-1-rhamnosido-D-Glucose|(2S)-5-hydroxy-2-(3-hydroxy- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)O)O)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221404
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221404
SCANS=6420
71.050697	171.0
85.0299	253.0
129.056396	112.0
153.019806	348.0
177.056	259.0
179.035797	65.0
195.030701	103.0
219.030701	46.0
245.045395	42.0
263.056702	62.0
303.087708	999.0
345.098389	64.0
369.099091	40.0
413.124908	69.0
431.135406	74.0
449.145386	171.0
465.139587	115.0
611.197571	62.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221408
PEPMASS=593.187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108520 Linarin|Acac-7-Glc-6pp-Rha|acacetin-7-O-rutinoside|Acaciin|Buddieoflavonoloside|5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=CC(=C4C(=C3)OC(=CC4=O)C5=CC=C(C=C5)OC)O)O)O)O)O)O)O
INCHI=InChI=1/C28H32O14/c1-11-21(31)23(33)25(35)27(39-11)38-10-19-22(32)24(34)26(36)28(42-19)40-14-7-15(29)20-16(30)9-17(41-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-9,11,19,21-29,31-36H,10H2,1-2H3/t11-,19+,21-,22+,23+,24-,25+,26+,27+,28+/m0/s1
INCHIAUX=YFVGIJBUXMQFOF-PJOVQGMDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221408
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221408
SCANS=6422
242.059692	49.0
270.053802	51.0
285.076996	999.0
447.129791	237.0
593.187012	150.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221410
PEPMASS=611.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108530 luteolin-3',7-di-O-glucoside|Lutl-3p-Glc-7-Glc|5-hydroxy-2-[4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)o [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
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=1/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-IPOZFMEPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221410
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221410
SCANS=6423
153.0186	20.0
287.055389	999.0
288.058685	12.0
449.107391	438.0
611.161194	265.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221411
PEPMASS=449.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108540 luteolin-4'-O-glucoside|Lutl-4p-Glc|3',4',5,7-Tetrahydroxyflavone-4'-glucoside|5,7-dihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221411
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221411
SCANS=6424
135.046005	31.0
153.020294	100.0
287.056305	999.0
449.108398	143.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221413
PEPMASS=451.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108550 Marein|Okan-4p-Glc|okanin-4'-O-glucoside|2',3,3',4,4'-Pentahydroxy-4'-glucosylchalcone|(E)-3-(3,4-dihydroxyphenyl)-1-[2,3-dihydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyp [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C=CC(=O)C2=C(C(=C(C=C2)OC3C(C(C(C(O3)CO)O)O)O)O)O)O)O
INCHI=InChI=1/C21H22O11/c22-8-15-18(28)19(29)20(30)21(32-15)31-14-6-3-10(16(26)17(14)27)11(23)4-1-9-2-5-12(24)13(25)7-9/h1-7,15,18-22,24-30H,8H2/b4-1+/t15-,18-,19+,20-,21-/m1/s1
INCHIAUX=XGEYXJDOVMEJNG-HTFDPZBKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221413
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221413
SCANS=6425
85.0298	36.0
89.039902	43.0
117.034897	77.0
125.0242	32.0
135.045807	101.0
145.0298	116.0
153.019699	356.0
163.0401	414.0
179.036102	58.0
197.061203	39.0
225.056595	46.0
253.050903	36.0
271.061188	92.0
289.070709	999.0
451.123993	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221415
PEPMASS=449.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108560 Maritimein|Mrtm-6-Glc|maritimetin-6-O-glucoside|3',4'6,7-Tetrahydroxy-6-O-glucosylaurone|(2Z)-2-[(3,4-dihydroxyphenyl)methylidene]-7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C=C2C(=O)C3=C(O2)C(=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)O)O)O
INCHI=InChI=1/C21H20O11/c22-7-14-16(26)18(28)19(29)21(32-14)31-12-4-2-9-15(25)13(30-20(9)17(12)27)6-8-1-3-10(23)11(24)5-8/h1-6,14,16,18-19,21-24,26-29H,7H2/b13-6-/t14-,16-,18+,19-,21-/m1/s1
INCHIAUX=SYRURBPRFQUYQS-RHEJLWEFSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221415
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221415
SCANS=6426
153.019608	164.0
161.025101	90.0
185.061005	46.0
213.056702	47.0
231.067001	65.0
241.050507	88.0
287.054596	999.0
449.108398	40.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221419
PEPMASS=431.134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108620 Ononin|Fmnn-7-Glc|formononetin-7-O-glucoside|Formononetin-7-O-beta-D-glucopyranoside|4'-Methoxyisoflavone-7-O-beta-D-glucopyranoside|Glucosyl-7-O-formononetin|calycosin-7-O-beta-D-glucoside|3-(4-metho [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC=C(C=C1)C2=COC3=C(C2=O)C=CC(=C3)OC4C(C(C(C(O4)CO)O)O)O
INCHI=InChI=1/C22H22O9/c1-28-12-4-2-11(3-5-12)15-10-29-16-8-13(6-7-14(16)18(15)24)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
INCHIAUX=MGJLSBDCWOSMHL-MIUGBVLSSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221419
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221419
SCANS=6428
197.061996	53.0
213.093201	64.0
226.064606	55.0
237.056396	72.0
253.051895	74.0
254.059906	72.0
269.081299	999.0
431.134186	64.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221421
PEPMASS=595.203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108650 Poncirin|Issk-7-Glc-2pp-Man|isosakuranetin-7-O-neohesperidoside|(S)-5,7-Dihydroxy-4'-methoxyflavanone-7-(2-O-(alpha-L-rhamnopyranosyl)-beta-D-Glucopyranoside))|(2S)-7-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6 [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)OC)O)CO)O)O)O)O)O
INCHI=InChI=1/C28H34O14/c1-11-21(32)23(34)25(36)27(38-11)42-26-24(35)22(33)19(10-29)41-28(26)39-14-7-15(30)20-16(31)9-17(40-18(20)8-14)12-3-5-13(37-2)6-4-12/h3-8,11,17,19,21-30,32-36H,9-10H2,1-2H3/t11-,17-,19+,21-,22+,23+,24-,25+,26+,27-,28+/m0/s1
INCHIAUX=NLAWPKPYBMEWIR-SKYQDXIQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221421
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221421
SCANS=6429
71.051003	80.0
85.029198	157.0
129.056503	78.0
135.082306	35.0
153.019699	607.0
161.061996	157.0
195.029999	81.0
219.030502	35.0
263.055511	33.0
287.092285	999.0
329.102509	49.0
397.126801	35.0
415.138092	33.0
431.136108	31.0
433.149902	72.0
449.144196	78.0
595.202576	33.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221423
PEPMASS=447.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108680 Sissotrin|Sissostrin|Biochanin-alpha-7-Glucoside|astroside|5-hydroxy-3-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC=C(C=C1)C2=COC3=CC(=CC(=C3C2=O)O)OC4C(C(C(C(O4)CO)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221423
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221423
SCANS=6430
79.028198	148.0
90.517799	234.0
90.536201	136.0
98.5224	165.0
99.524597	701.0
100.519096	504.0
105.084801	307.0
111.033501	327.0
112.0327	133.0
167.094101	365.0
193.112503	164.0
235.125595	999.0
447.129089	141.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221425
PEPMASS=465.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108690 Spiraeoside|Quer-4p-Glc|quercetin-4'-glucoside|Spiraein|3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221425
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221425
SCANS=6431
109.028702	12.0
111.010803	14.0
121.028999	13.0
137.024902	46.0
153.019394	66.0
163.041397	11.0
165.019897	36.0
183.043503	10.0
201.056305	27.0
229.052002	66.0
257.046814	38.0
274.050415	12.0
285.039703	13.0
303.050812	999.0
304.054688	17.0
465.103302	160.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221427
PEPMASS=509.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108700 syringetin-3-O-galactoside|Syrg-3-Gal|5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
INCHI=InChI=1/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17+,19+,20-,23+/m1/s1
INCHIAUX=JMFWYRWPJVEZPV-UOCKATJYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221427
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221427
SCANS=6432
85.029701	33.0
91.040398	26.0
139.039902	22.0
153.020599	55.0
153.055695	37.0
165.019806	24.0
258.053894	50.0
259.061188	21.0
286.048309	47.0
287.057709	74.0
291.087006	21.0
303.050903	24.0
315.0513	30.0
331.048096	47.0
332.055115	23.0
347.076813	999.0
509.129486	22.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221429
PEPMASS=509.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108710 syringetin-3-O-glucoside|Syrg-3-Glc|5,7-dihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1O)OC)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O
INCHI=InChI=1/C23H24O13/c1-32-12-3-8(4-13(33-2)16(12)27)21-22(18(29)15-10(26)5-9(25)6-11(15)34-21)36-23-20(31)19(30)17(28)14(7-24)35-23/h3-6,14,17,19-20,23-28,30-31H,7H2,1-2H3/t14-,17-,19+,20-,23+/m1/s1
INCHIAUX=JMFWYRWPJVEZPV-AVGVHVDKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221429
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221429
SCANS=6433
69.034897	14.0
85.029297	59.0
97.0298	25.0
109.029198	10.0
127.042	13.0
139.040604	22.0
145.050903	11.0
153.019608	58.0
153.056	36.0
165.020401	25.0
181.052505	13.0
229.050201	14.0
244.037796	11.0
257.047791	14.0
258.054504	50.0
259.060608	19.0
269.044708	13.0
285.040894	19.0
286.048492	45.0
287.056305	71.0
291.088104	19.0
303.052002	23.0
314.042114	13.0
315.051086	29.0
331.045105	46.0
332.054596	30.0
347.0755	999.0
348.082703	15.0
509.129486	18.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221430
PEPMASS=595.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108720 Tiliroside|Kaem-3-Glc-6pp-p-Cou|Kaempferol-3-Glucoside-6-p-coumaroyl|Tribuloside|kaempferol-3-O-(6-p-coumaroyl)-glucoside|Potengriffioside A|[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-ox [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221430
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221430
SCANS=6434
119.050499	98.0
147.045898	999.0
165.056793	46.0
287.056305	303.0
291.089386	54.0
309.099213	84.0
595.145081	40.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221433
PEPMASS=414.337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108730 Solasodine|Salasodine|Solancarpidine|Purapuridine|Solasod-5-en-3beta-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)O)C)C)C)NC1
INCHI=InChI=1/C27H43NO2/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4/h5,16-17,19-24,28-29H,6-15H2,1-4H3/t16-,17+,19+,20-,21+,22+,23+,24+,25+,26+,27-/m1/s1
INCHIAUX=KWVISVAMQJWJSZ-VKROHFNGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221433
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221433
SCANS=6435
69.040298	84.0
70.017899	103.0
79.025803	321.0
81.528397	92.0
90.527901	278.0
99.519997	999.0
100.021698	81.0
100.516098	188.0
105.077301	353.0
111.027901	400.0
112.022102	126.0
121.074402	286.0
175.037598	168.0
399.075195	97.0
414.108795	324.0
414.188599	228.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221435
PEPMASS=433.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108740 Vitexin|Vitx|apigenin-8-C-glucoside|8-beta-D-Glucopyranosyl-apigenin|Orientoside|5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=CC(=O)C3=C(O2)C(=C(C=C3O)O)C4C(C(C(C(O4)CO)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221435
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221435
SCANS=6436
121.030899	217.0
255.069107	142.0
256.076599	120.0
283.063812	692.0
284.071808	424.0
295.064301	162.0
297.079498	215.0
313.074402	866.0
323.094604	197.0
337.074707	194.0
367.085602	161.0
379.085907	120.0
397.095703	316.0
415.10611	339.0
433.113403	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221436
PEPMASS=579.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108750 vitexin-2''-O-rhamnoside|Vitx-2pp-Rha|2-O-Rhamnosylvitexin|Apigenin-8-C-glucoside-2'-rhamnoside|Vitexin-4'-Rhamnoside|8-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trih [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2C(C(C(OC2C3=C(C=C(C4=C3OC(=CC4=O)C5=CC=C(C=C5)O)O)O)CO)O)O)O)O)O
INCHI=InChI=1/C27H30O14/c1-9-19(33)21(35)23(37)27(38-9)41-26-22(36)20(34)16(8-28)40-25(26)18-13(31)6-12(30)17-14(32)7-15(39-24(17)18)10-2-4-11(29)5-3-10/h2-7,9,16,19-23,25-31,33-37H,8H2,1H3/t9-,16+,19-,20+,21+,22-,23+,25-,26+,27-/m0/s1
INCHIAUX=LYGPBZVKGHHTIE-HUBYJIGHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221436
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221436
SCANS=6437
283.062897	526.0
284.070312	224.0
313.073486	912.0
337.07309	237.0
397.094513	319.0
415.105011	376.0
433.114685	894.0
579.171326	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221438
PEPMASS=223.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108760 cis-Nerolidol|(6Z)-3,7,11-trimethyl-1,6,10-dodecatrien-3-ol|cis-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol|(3S,6Z)-3,7,11-trimethyldodeca-1,6,10-trien-3-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=CCCC(=CCCC(C)(C=C)O)C)C
INCHI=InChI=1/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11-/t15-/m1/s1
INCHIAUX=FQTLCLSUCSAZDY-QKXCFHHRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221438
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221438
SCANS=6438
73.064301	108.0
191.045502	477.0
207.080002	999.0
209.059799	108.0
223.114304	192.0
225.095596	115.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221440
PEPMASS=165.092
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108800 Hinokitiol|beta-Thujaplicin|beta.-Thujaplicine|2-Hydroxy-4-isopropyl-2,4,6-cycloheptatrien-1-one|4-Isopropyltropolon|2-hydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)C1=CC(=O)C(=CC=C1)O
INCHI=InChI=1/C10H12O2/c1-7(2)8-4-3-5-9(11)10(12)6-8/h3-7H,1-2H3,(H,11,12)/f/h11H
INCHIAUX=FUWUEFKEXZQKKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221440
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221440
SCANS=6439
69.0541	183.0
79.039001	191.0
90.527496	238.0
91.078598	443.0
98.9888	147.0
99.536903	999.0
100.5336	450.0
111.0494	231.0
119.081497	204.0
147.0849	487.0
165.091507	123.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221442
PEPMASS=223.206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108810 Farnesol (mixture of isomers)|Farnesyl alcohol|3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol|3,7,11-Trimethyldodeca-2,6,10-trien-1-ol|Dihydrofarnesol|Stirrup|Polyprenol|(2E,6E)-3,7,11-trimethyldodeca-2,6,1 [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=CCCC(=CCCC(=CCO)C)C)C
INCHI=InChI=1/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3/b14-9+,15-11+
INCHIAUX=CRDAMVZIKSXKFV-YFVJMOTDSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221442
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221442
SCANS=6440
73.069702	104.0
191.058502	519.0
207.093307	999.0
209.074799	110.0
223.130005	186.0
225.110306	124.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221444
PEPMASS=137.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108850 Sabinene|Sabinen|Thuj-4(10)-ene|1-Isopropyl-4-methylenebicyclo(3.1.0)hexane|4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)C12CCC(=C)C1C2
INCHI=InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
INCHIAUX=NDVASEGYNIMXJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221444
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221444
SCANS=6441
66.083603	98.0
94.093399	467.0
122.103401	515.0
137.132996	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221446
PEPMASS=137.133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT108853 Sabinene|Sabinen|Thuj-4(10)-ene|1-Isopropyl-4-methylenebicyclo(3.1.0)hexane|4-methylidene-1-propan-2-ylbicyclo[3.1.0]hexane [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)C12CCC(=C)C1C2
INCHI=InChI=1/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
INCHIAUX=NDVASEGYNIMXJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221446
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221446
SCANS=6442
65.073898	153.0
66.082199	470.0
77.0802	101.0
94.091797	999.0
122.101898	243.0
137.132996	59.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221448
PEPMASS=179.049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109060 cysteinylglycine|Cys-Gly|L-Cysteinylglycine|(R)-2-Amino-3-(aminoacetyl)thiopropanoic Acid|S-Glycyl-L-cysteine|Glycine Cysteine Thioester|S-(2-Amino-1-oxoethyl)cysteine|2-[[(2R)-2-amino-3-sulfanylpropa [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(C(=O)NCC(=O)O)N)S
INCHI=InChI=1/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/t3-/m0/s1/f/h7-8H
INCHIAUX=ZUKPVRWZDMRIEO-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221448
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221448
SCANS=6443
58.994701	94.0
76.021698	999.0
96.896698	163.0
116.015503	211.0
137.922607	289.0
144.010605	124.0
162.019806	276.0
179.048996	76.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221450
PEPMASS=399.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109090 S-(5???-Adenosyl)-L-methionine chloride|S-Adenosylmethionine|Active methionine|AdoMet|SAM chloride|(2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonio]b [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[S+](CCC(C(=O)[O-])N)CC1C(C(C(O1)N2C=NC3=C2N=CN=C3N)O)O
INCHI=InChI=1/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1/f/h17H2
INCHIAUX=MEFKEPWMEQBLKI-AIRLBKTGSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221450
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221450
SCANS=6444
97.028603	660.0
102.055	300.0
136.063004	874.0
250.094498	999.0
298.097198	237.0
399.144989	241.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221454
PEPMASS=625.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109120 isorhamnetin-3-rutinoside|Isor-3-Glc-6''-Rha|Isorhamnetin-3-Glucoside-6''-Rhamnoside|Narcissin|Narcissoside|Isorhamnetin-3-rhamnoglucoside|5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-[(2S,3R,4S,5S,6 [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)OC)O)O)O)O)O)O
INCHI=InChI=1/C28H32O16/c1-9-18(32)21(35)23(37)27(41-9)40-8-16-19(33)22(36)24(38)28(43-16)44-26-20(34)17-13(31)6-11(29)7-15(17)42-25(26)10-3-4-12(30)14(5-10)39-2/h3-7,9,16,18-19,21-24,27-33,35-38H,8H2,1-2H3/t9-,16+,18-,19+,21+,22-,23+,24+,27+,28-/m0/s1
INCHIAUX=UIDGLYUNOUKLBM-GEBJFKNCSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221454
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221454
SCANS=6446
71.050903	41.0
85.029099	80.0
129.054901	30.0
285.038696	20.0
302.042603	59.0
317.065186	999.0
318.069305	36.0
479.119995	99.0
625.17688	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221458
PEPMASS=741.224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109150 Kaempferol-3-Galactoside-6''-Rhamnoside-3'''-Rhamnoside|Kaem-3-Gal-6''-Rha-3''-Rha [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]([C@@H]2O)OC[C@@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)Oc4c(=O)c5c(cc(cc5oc4c6ccc(cc6)O)O)O)O)O)O)C)O)O)O)O
INCHI=InChI=1S/C33H40O19/c1-10-19(37)23(41)25(43)32(48-10)51-29-20(38)11(2)47-31(27(29)45)46-9-17-21(39)24(42)26(44)33(50-17)52-30-22(40)18-15(36)7-14(35)8-16(18)49-28(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-27,29,31-39,41-45H,9H2,1-2H3/t10-,11-,17+,19-,20-,21-,23+,24-,25+,26+,27+,29+,31+,32-,33-/m0/s1
INCHIAUX=UYVBMGULWGRDQT-KABOUGNXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221458
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221458
SCANS=6448
71.051399	36.0
85.0298	77.0
117.055702	20.0
129.055801	45.0
163.060699	40.0
287.056	999.0
288.059692	45.0
449.111603	117.0
595.170776	43.0
741.224182	88.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221467
PEPMASS=419.098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109220 Kaempferol-3-O-alpha-L-arabinoside|Kaem-3-Ara|Kaempferol-3-O-alpha-L-arabinopyranoside|5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
INCHI=InChI=1/C20H18O10/c21-9-3-1-8(2-4-9)18-19(30-20-17(27)15(25)12(24)7-28-20)16(26)14-11(23)5-10(22)6-13(14)29-18/h1-6,12,15,17,20-25,27H,7H2/t12-,15-,17+,20-/m0/s1
INCHIAUX=RNVUDWOQYYWXBJ-IEGSVRCHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221467
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221467
SCANS=6453
73.0299	91.0
115.039299	13.0
121.0289	31.0
137.023407	11.0
153.018097	56.0
165.017395	27.0
213.053406	20.0
258.052307	13.0
287.054108	999.0
288.058197	19.0
419.097809	16.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221469
PEPMASS=463.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109240 Kaempferol-3-Glucuronide|Kaem-3-GlcA|Kaempferol-3-glucuronoside|(2S,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O
INCHI=InChI=1/C21H18O12/c22-8-3-1-7(2-4-8)17-18(13(25)12-10(24)5-9(23)6-11(12)31-17)32-21-16(28)14(26)15(27)19(33-21)20(29)30/h1-6,14-16,19,21-24,26-28H,(H,29,30)/t14-,15-,16+,19-,21+/m0/s1/f/h29H
INCHIAUX=FNTJVYCFNVUBOL-ZUGPOPFOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221469
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221469
SCANS=6454
73.030403	23.0
85.029297	58.0
95.013298	10.0
113.0243	48.0
121.029404	31.0
137.022507	11.0
141.018204	14.0
153.018799	54.0
159.0289	18.0
165.018906	28.0
207.033203	10.0
213.055099	18.0
241.051498	11.0
258.054993	13.0
287.055298	999.0
288.059601	26.0
463.087585	67.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221471
PEPMASS=595.145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109250 Kaempferol-3-Glucoside-6''-p-coumaroyl|Kaem-3-Glc-6pp-p-Cou|Tiliroside|Tribuloside|kaempferol-3-O-(6-p-coumaroyl)-glucoside|Potengriffioside A|[(2R,3S,4S,5R,6S)-6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C=CC(=O)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC=C(C=C5)O)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221471
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221471
SCANS=6455
81.035202	18.0
91.055	20.0
109.028397	12.0
119.049202	86.0
147.043594	999.0
148.047607	26.0
165.054306	58.0
287.054504	340.0
288.059814	13.0
291.0867	60.0
309.096893	98.0
595.145081	56.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221473
PEPMASS=433.113
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109260 Kaempferol-3-Rhamnoside|Kaem-3-Rha|Afzelin|5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC=C(C=C4)O)O)O)O
INCHI=InChI=1/C21H20O10/c1-8-15(25)17(27)18(28)21(29-8)31-20-16(26)14-12(24)6-11(23)7-13(14)30-19(20)9-2-4-10(22)5-3-9/h2-8,15,17-18,21-25,27-28H,1H3/t8-,15-,17+,18+,21-/m0/s1
INCHIAUX=SOSLMHZOJATCCP-AEIZVZFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221473
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221473
SCANS=6456
57.0354	5.0
71.0504	154.0
85.0289	196.0
99.510399	5.0
107.049202	5.0
111.007797	8.0
121.028503	25.0
129.053802	72.0
137.022903	7.0
147.060303	11.0
153.017807	40.0
157.068604	5.0
165.0177	24.0
213.0522	16.0
231.063599	5.0
241.049194	8.0
258.052185	10.0
286.974792	5.0
287.053589	999.0
288.05661	23.0
433.113495	9.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221475
PEPMASS=449.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109270 Kaempferol-3-Glucoside|Kaem-3-Glc|Astragalin|Astragaline|Kaempferol-3-beta-D-glucopyranoside|4H-1-Benzopyran-4-one, 3-(beta-D-glucopyranosyloxy)-5,7-dihydroxy-2-(4-hydroxyphenyl)-)|5,7-dihydroxy-2-(4- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000221475
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221475
SCANS=6457
69.0354	19.0
85.029297	80.0
97.029099	28.0
121.028503	34.0
127.039398	21.0
145.050507	20.0
153.018295	59.0
165.018295	32.0
213.054794	19.0
258.053101	15.0
287.053192	999.0
288.057892	37.0
449.108398	17.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221479
PEPMASS=465.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109290 Myricetin-3-Rhamnoside|Myrc-3-Rha|Myricitrin|Myricitrine|Myricetrin|Myricitroside|myricetin-3-O-rhamnoside|Myricetol 3-rhamnoside|Myricetin 3-O-alpha-L-rhamnopyranoside|3-((6-Deoxy-alpha-L-mannopyrano [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
INCHI=InChI=1/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
INCHIAUX=DCYOADKBABEMIQ-OWMUPTOHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221479
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221479
SCANS=6459
71.050697	164.0
85.029099	218.0
129.054596	80.0
147.064407	16.0
153.017899	76.0
165.017197	34.0
217.049194	29.0
245.042892	37.0
273.039703	32.0
303.049408	30.0
319.044098	999.0
320.047913	31.0
465.103302	15.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221485
PEPMASS=435.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109320 Quercetin-3-Arabinoside|Quer-3-Ara|Guajavarin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
INCHI=InChI=1/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15-,17+,20-/m0/s1
INCHIAUX=PZZRDJXEMZMZFD-IEGSVRCHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221485
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221485
SCANS=6462
73.0298	104.0
137.023193	38.0
153.017899	53.0
165.0177	30.0
201.054306	20.0
229.0495	51.0
257.044495	30.0
303.048309	999.0
304.053894	33.0
435.092712	19.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221487
PEPMASS=479.083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109330 Quercetin-3-Glucuronide|Quer-3-GlcA|Miquelianin|Querciturone|(2S,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)C(=O)O)O)O)O)O)O
INCHI=InChI=1/C21H18O13/c22-7-4-10(25)12-11(5-7)32-17(6-1-2-8(23)9(24)3-6)18(13(12)26)33-21-16(29)14(27)15(28)19(34-21)20(30)31/h1-5,14-16,19,21-25,27-29H,(H,30,31)/t14-,15-,16+,19-,21+/m0/s1/f/h30H
INCHIAUX=DUBCCGAQYVUYEU-ZUGPOPFOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221487
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221487
SCANS=6463
73.030296	17.0
85.029503	54.0
113.023102	49.0
137.023804	36.0
141.018295	15.0
153.017899	40.0
159.028503	20.0
165.018906	29.0
201.054398	18.0
229.049606	47.0
257.044006	27.0
303.049713	999.0
304.053314	31.0
479.082611	82.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221491
PEPMASS=449.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109350 Quercetin-3-Rhamnoside|Quer-3-Rha|Quercitrin|thujin|Quercetrin|Quercimelin|Quercitroside|quercetin-3-O-rhamnoside|Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside)|3,3',4',5,7-Pentahydroxyflavone-3-L-rha [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
INCHI=InChI=1/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221491
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221491
SCANS=6465
71.0504	168.0
85.028397	219.0
121.027702	10.0
129.053604	81.0
137.022507	30.0
147.0634	14.0
153.017197	43.0
165.016907	27.0
201.053207	19.0
229.048004	46.0
257.042908	25.0
285.037689	11.0
287.05249	61.0
303.046997	999.0
304.050812	27.0
449.108398	12.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221493
PEPMASS=579.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109360 Kaempferol-3-Rhamnoside-7-Rhamnoside|Kaem-3-Rha-7-Rha|Kaempferitrin|5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
INCHI=InChI=1/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20-,21-,22+,23+,26-,27-/m0/s1
INCHIAUX=PUPKKEQDLNREIM-KPQJDSDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221493
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221493
SCANS=6466
71.050797	115.0
85.029404	161.0
129.054596	67.0
147.0634	12.0
153.018906	11.0
287.054504	999.0
288.058807	38.0
433.110992	398.0
434.117798	18.0
579.171387	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221495
PEPMASS=170.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109430 alpha-Methyl-DL-histidine dihydrochloride|alpha-Me-His|N-alpha-Methylhistidine|2-amino-3-(3H-imidazol-4-yl)-2-methylpropanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(CC1=CN=CN1)(C(=O)O)N
INCHI=InChI=1/C7H11N3O2/c1-7(8,6(11)12)2-5-3-9-4-10-5/h3-4H,2,8H2,1H3,(H,9,10)(H,11,12)/f/h10-11H
INCHIAUX=HRRYYCWYCMJNGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221495
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221495
SCANS=6467
80.050903	114.0
82.0541	98.0
83.062103	51.0
97.077499	127.0
107.061699	207.0
124.087196	999.0
170.092896	245.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221497
PEPMASS=163.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109450 3-Hydroxy-3-methylglutarate|HMG|HMGA|3-Hydroxy-3-methylglutaric Acid|beta-Hydroxy-beta-methylglutaric acid|Dicrotalic acid|3-Hydroxy-3-methylpentanedioic acid|Meglutol|Lipoglutaren|Medroglutaric acid| [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(CC(=O)O)(CC(=O)O)O
INCHI=InChI=1/C6H10O5/c1-6(11,2-4(7)8)3-5(9)10/h11H,2-3H2,1H3,(H,7,8)(H,9,10)/f/h7,9H
INCHIAUX=NPOAOTPXWNWTSH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221497
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221497
SCANS=6468
73.047401	360.0
99.044701	266.0
103.039597	300.0
127.037598	242.0
133.050201	999.0
149.0448	582.0
163.060593	638.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221503
PEPMASS=155.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109520 2,5-dihydroxy benzoic acid|2,5-DHBA|DHB|2,5-Dihydroxybenzoate|2,5-Dioxybenzoic acid|Gentisic acid|Gentisate|Hydroquinonecarboxylic acid|Gensigen|Gentinatre|Gentidol|Gentalpin|Gentasol|Gentisan|Gentiso [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1O)C(=O)O)O
INCHI=InChI=1/C7H6O4/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,8-9H,(H,10,11)/f/h10H
INCHIAUX=WXTMDXOMEHJXQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221503
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221503
SCANS=6471
67.933296	73.0
81.0317	246.0
85.941597	83.0
92.965897	97.0
98.982002	877.0
99.510002	132.0
109.0261	181.0
113.936699	100.0
113.958702	80.0
137.018906	999.0
155.034393	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221505
PEPMASS=76.0762
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109613 Trimethylamine N-oxide dihydrate|TMAO|TMANO|N,N-Dimethylmethanamine oxide|N,N-dimethylmethanamine oxide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)[O-]
INCHI=InChI=1/C3H9NO/c1-4(2,3)5/h1-3H3
INCHIAUX=UYPYRKYUKCHHIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221505
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221505
SCANS=6472
58.0667	560.0
59.073601	219.0
60.0462	84.0
76.076202	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221507
PEPMASS=170.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109670 3-Methyl-L-histidine|3-Me-His|3-(1-Methylimidazol-5-yl)-L-alanine|N-pros-Methyl-L-histidine|(2S)-2-amino-3-(3-methylimidazol-4-yl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1C=NC=C1CC(C(=O)O)N
INCHI=InChI=1/C7H11N3O2/c1-10-4-9-3-5(10)2-6(8)7(11)12/h3-4,6H,2,8H2,1H3,(H,11,12)/t6-/m0/s1/f/h11H
INCHIAUX=JDHILDINMRGULE-LURJTMIESA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221507
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221507
SCANS=6473
95.0625	337.0
96.069702	999.0
97.077904	204.0
109.077904	568.0
126.105103	213.0
170.092896	740.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221509
PEPMASS=163.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109710 DL-5-Hydroxylysine hydrochloride|5-Hydroxy-Lys|2,6-Diamino-5-hydroxycaproic acid|2,6-Diamino-5-hydroxyhexanoic acid|2,6-diamino-5-hydroxyhexanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(C(=O)O)N)C(CN)O
INCHI=InChI=1/C6H14N2O3/c7-3-4(9)1-2-5(8)6(10)11/h4-5,9H,1-3,7-8H2,(H,10,11)/f/h10H
INCHIAUX=YSMODUONRAFBET-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221509
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221509
SCANS=6474
74.024597	141.0
82.065804	793.0
100.076202	337.0
128.071106	999.0
133.0522	199.0
145.098694	230.0
149.045303	132.0
163.063004	124.0
163.1082	178.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221513
PEPMASS=132.102
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109750 D-Alloisoleucine|allo-Ile|(2R,3S)-2-Amino-3-methylpentanoic acid|(2R,3S)-2-Amino-3-methylvaleric acid|(2R,3S)-2-amino-3-methylpentanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCC(C)C(C(=O)O)N
INCHI=InChI=1/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5+/m0/s1/f/h8H
INCHIAUX=AGPKZVBTJJNPAG-CRCLSJGQSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221513
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221513
SCANS=6476
69.0709	176.0
86.095398	999.0
132.102402	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221515
PEPMASS=104.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109760 L-2-Aminobutyric acid|AABA|2-ABU|L-2-Aminobutyrate|L-alpha-Aminobutyric acid|L-Butyrine|(S)-2-Aminobutyric acid|(S)-2-Aminobutanoate|(2S)-2-aminobutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCC(C(=O)O)N
INCHI=InChI=1/C4H9NO2/c1-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1/f/h6H
INCHIAUX=QWCKQJZIFLGMSD-VKHMYHEASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221515
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221515
SCANS=6477
58.0662	999.0
99.510201	63.0
104.071098	294.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221517
PEPMASS=162.077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109770 D-2-Aminoadipic acid|D-Aad|D-Ho-Glu|D-2-Aminoadipate|D-alpha-Aminoadipic Acid|(R)-2-Aminohexanedioic acid|D-Homoglutamic acid|D-2-Aminohexanedioate|(2R)-2-aminohexanedioic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(C(=O)O)N)CC(=O)O
INCHI=InChI=1/C6H11NO4/c7-4(6(10)11)2-1-3-5(8)9/h4H,1-3,7H2,(H,8,9)(H,10,11)/t4-/m1/s1/f/h8,10H
INCHIAUX=OYIFNHCXNCRBQI-SCSAIBSYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221517
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221517
SCANS=6478
70.065804	114.0
98.060799	999.0
116.071404	342.0
144.067001	303.0
162.076599	153.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221519
PEPMASS=227.114
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109780 L-Carnosine|beta-Ala-His|beta-Alanyl-L-histidine|L-Ignotine|(2S)-2-(3-aminopropanoylamino)-3-(3H-imidazol-4-yl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(NC=N1)CC(C(=O)O)NC(=O)CCN
INCHI=InChI=1/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1/f/h12-13,15H
INCHIAUX=CQOVPNPJLQNMDC-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221519
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221519
SCANS=6479
83.061096	128.0
93.045898	107.0
95.0616	110.0
110.072098	999.0
122.072601	131.0
156.077896	320.0
164.083298	104.0
181.109802	77.0
210.088196	207.0
227.114395	148.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221521
PEPMASS=241.13
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109860 L-Anserine nitrate salt|beta-Ala-3-Me-His|beta-Alanyl-3-methyl-L-histidine|(2S)-2-(3-aminopropanoylamino)-3-(3-methylimidazol-4-yl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1C=NC=C1CC(C(=O)O)NC(=O)CCN
INCHI=InChI=1/C10H16N4O3/c1-14-6-12-5-7(14)4-8(10(16)17)13-9(15)2-3-11/h5-6,8H,2-4,11H2,1H3,(H,13,15)(H,16,17)/t8-/m0/s1/f/h13,16H
INCHIAUX=MYYIAHXIVFADCU-QMMMGPOBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221521
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221521
SCANS=6480
95.061699	230.0
96.069603	421.0
97.077698	123.0
109.077599	961.0
126.104599	297.0
153.068604	187.0
170.094604	405.0
224.105392	90.0
241.130005	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221523
PEPMASS=201.984
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109910 S-Sulfocysteine|Cys(SO3H)|S-Sulphocysteine|L-Cysteine-S-sulfate|S-Sulfo-L-cysteine|Cysteine Sulfate Thioester|(R)-2-Amino-3-(sulfothio)propanoic Acid|cysteinyl-S-sulfonate|cysteine-S-sulfonate|Cystein [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(C(=O)O)N)SS(=O)(=O)O
INCHI=InChI=1/C3H7NO5S2/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1/f/h5,7H
INCHIAUX=NOKPBJYHPHHWAN-REOHCLBHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221523
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221523
SCANS=6481
74.006798	514.0
120.011597	999.0
201.984406	130.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221526
PEPMASS=115.051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109930 5,6-Dihydrouracil|Hydrouracil|5,6-Dihydro-2,4-dihydroxypyrimidine|2,4-Dioxotetrahydropyrimidine|1,3-diazinane-2,4-dione [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CNC(=O)NC1=O
INCHI=InChI=1/C4H6N2O2/c7-3-1-2-5-4(8)6-3/h1-2H2,(H2,5,6,7,8)/f/h5-6H
INCHIAUX=OIVLITBTBDPEFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221526
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221526
SCANS=6482
55.0205	48.0
70.029297	108.0
72.045197	117.0
73.048203	32.0
73.931297	62.0
87.047997	49.0
98.023903	104.0
99.509102	63.0
115.050697	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221527
PEPMASS=176.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109970 N-Acetyl-DL-aspartic acid|Ac-Asp|NAA|N-Acetyl-aspartate|N-Acetylaspartate|2-acetamidobutanedioic acid|(2S)-2-acetamidobutanedioic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=O)NC(CC(=O)O)C(=O)O
INCHI=InChI=1/C6H9NO5/c1-3(8)7-4(6(11)12)2-5(9)10/h4H,2H2,1H3,(H,7,8)(H,9,10)(H,11,12)/t4-/m0/s1/f/h7,9,11H
INCHIAUX=OTCCIMWXFLJLIA-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221527
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221527
SCANS=6483
70.028397	91.0
71.009903	10.0
74.0233	714.0
75.025803	11.0
88.0383	999.0
89.050598	10.0
90.505402	14.0
98.0214	23.0
99.0084	61.0
99.511002	19.0
116.033699	364.0
130.047607	158.0
134.043701	991.0
135.055695	11.0
158.044495	161.0
176.055893	47.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221529
PEPMASS=204.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT109980 O-Acety-L-carnitine hydrochloride|ALC|ALCAR|L-Carnitine acetyl ester|(R)-3-Acetoxy-4-(trimethylammonio)butyrate|Levacecarnine|[(2R)-2-acetyloxy-4-hydroxy-4-oxobutyl]-trimethylazanium [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=O)OC(CC(=O)O)C[N+](C)(C)C
INCHI=InChI=1/C9H17NO4/c1-7(11)14-8(5-9(12)13)6-10(2,3)4/h8H,5-6H2,1-4H3/p+1/t8-/m1/s1/fC9H18NO4/h12H/q+1
INCHIAUX=RDHQFKQIGNGIED-MRVPVSSYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221529
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221529
SCANS=6484
85.0299	999.0
145.053894	141.0
204.123596	337.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221531
PEPMASS=173.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110000 Glycyl-L-proline|Gly-Pro|GP-OH|Glycylproline|(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CC(N(C1)C(=O)CN)C(=O)O
INCHI=InChI=1/C7H12N2O3/c8-4-6(10)9-3-1-2-5(9)7(11)12/h5H,1-4,8H2,(H,11,12)/t5-/m0/s1/f/h11H
INCHIAUX=KZNQNBZMBZJQJO-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221531
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221531
SCANS=6485
70.066399	622.0
116.070801	999.0
173.092606	326.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221533
PEPMASS=158.082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110020 N-Tigloylglycine|Tiglylglycine|2-[[(E)-2-methylbut-2-enoyl]amino]acetic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC=C(C)C(=O)NCC(=O)O
INCHI=InChI=1/C7H11NO3/c1-3-5(2)7(11)8-4-6(9)10/h3H,4H2,1-2H3,(H,8,11)(H,9,10)/b5-3+/f/h8-9H
INCHIAUX=WRUSVQOKJIDBLP-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221533
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221533
SCANS=6486
55.055099	94.0
82.9897	5.0
83.014198	7.0
83.049202	999.0
98.961304	5.0
99.511398	7.0
106.991402	7.0
116.977501	11.0
158.081696	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221535
PEPMASS=377.146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110040 (-)-Riboflavin|Vitamin B2|Vitamin G|Lactoflavin|Ovoflavin|7,8-Dimethyl-10-ribitylisoalloxazine|Lactobene|Ribosyn|Vitaflavine|Ribotone|Ribovel|Beflavine|6,7-Dimethyl-9-D-ribitylisoalloxazine|Flavaxin|F [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=CC2=C(C=C1C)N(C3=NC(=O)NC(=O)C3=N2)CC(C(C(CO)O)O)O
INCHI=InChI=1/C17H20N4O6/c1-7-3-9-10(4-8(7)2)21(5-11(23)14(25)12(24)6-22)15-13(18-9)16(26)20-17(27)19-15/h3-4,11-12,14,22-25H,5-6H2,1-2H3,(H,20,26,27)/t11-,12+,14-/m0/s1/f/h20H
INCHIAUX=AUNGANRZJHBGPY-SCRDCRAPSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221535
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221535
SCANS=6487
172.088806	361.0
198.068604	277.0
243.089493	716.0
377.146088	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221537
PEPMASS=220.118
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110060 D-Pantothenic acid hemicalcium salt|Vitamin B5|D-Pantothenic Acid|(R)-Pantothenate|(R)-(+)-N-(2,4-Dihydroxy-3,3-dimethyl-1-oxobutyl)-beta-alanine|3-[[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]amino]prop [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)(CO)C(C(=O)NCCC(=O)O)O
INCHI=InChI=1/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1/f/h10,12H
INCHIAUX=GHOKWGTUZJEAQD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221537
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221537
SCANS=6488
67.055298	100.0
70.030098	140.0
85.065903	132.0
90.055603	999.0
95.049896	107.0
98.025101	254.0
116.036102	151.0
124.077103	255.0
142.087799	111.0
184.098999	277.0
202.109299	384.0
220.1185	633.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221539
PEPMASS=123.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110090 Niacinamide|NAM|Vitamin B3|Vitamin PP|Nicotinamide|Nicotinic acid amide|Pyridine-3-carboxylic acid amide|Amide PP|Benicot|Delonin amide|Amnicotin|Endobion|Nicobion|Pelonin amide|3-Pyridinecarboxamide| [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CN=C1)C(=O)N
INCHI=InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2
INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221539
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221539
SCANS=6489
78.035599	83.0
80.0513	371.0
96.046799	54.0
123.055801	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221541
PEPMASS=123.056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110093 Niacinamide|NAM|Vitamin B3|Vitamin PP|Nicotinamide|Nicotinic acid amide|Pyridine-3-carboxylic acid amide|Amide PP|Benicot|Delonin amide|Amnicotin|Endobion|Nicobion|Pelonin amide|3-Pyridinecarboxamide| [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CN=C1)C(=O)N
INCHI=InChI=1/C6H6N2O/c7-6(9)5-2-1-3-8-4-5/h1-4H,(H2,7,9)/f/h7H2
INCHIAUX=DFPAKSUCGFBDDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221541
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221541
SCANS=6490
78.034203	364.0
79.041702	52.0
80.049797	999.0
96.044601	108.0
123.055801	261.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221543
PEPMASS=153.041
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110100 Oxypurinol|DHPP|Alloxanthine|Oxipurinol|Oxoallopurinol|Ossipurinolo|1,2-dihydropyrazolo[4,3-e]pyrimidine-4,6-dione [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C2C(=NC(=O)NC2=O)NN1
INCHI=InChI=1/C5H4N4O2/c10-4-2-1-6-9-3(2)7-5(11)8-4/h1H,(H3,6,7,8,9,10,11)/f/h6,8-9H
INCHIAUX=HXNFUBHNUDHIGC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221543
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221543
SCANS=6491
80.013199	56.0
110.035599	121.0
135.0298	73.0
136.014999	999.0
153.041199	580.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221546
PEPMASS=104.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110163 Choline chloride|2-Hydroxyethyl trimethylammonium|Bilineurine|2-Hydroxy-N,N,N-trimethylethanaminium|Bilineurin|Hepacholine|Lipotril|2-hydroxyethyl-trimethylazanium [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CCO
INCHI=InChI=1/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1
INCHIAUX=OEYIOHPDSNJKLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221546
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221546
SCANS=6493
58.0658	190.0
60.081501	381.0
104.107498	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221548
PEPMASS=190.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110200 Kynurenic acid|Kynurenate|Kynurensaeure|Quinurenic acid|4-Hydroxyquinaldinic acid|4-Hydroxyquinaldic acid|4-Hydroxyquinoline-2-carboxylic acid|4-oxo-1H-quinoline-2-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C2C(=C1)C(=O)C=C(N2)C(=O)O
INCHI=InChI=1/C10H7NO3/c12-9-5-8(10(13)14)11-7-4-2-1-3-6(7)9/h1-5H,(H,11,12)(H,13,14)/f/h11,13H
INCHIAUX=HCZHHEIFKROPDY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221548
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221548
SCANS=6494
89.0411	274.0
116.052101	345.0
144.045898	999.0
145.052002	9.0
162.057999	371.0
172.042206	209.0
190.0504	318.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221550
PEPMASS=184.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110240 O-Phosphocholine|Phosphocholine chloride calcium salt tetrahydrate|Choline phosphate|Phosphorylcholine|N-Trimethyl-2-aminoethylphosphonate|trimethyl-(2-phosphonooxyethyl)azanium [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CCOP(=O)(O)O
INCHI=InChI=1/C5H14NO4P/c1-6(2,3)4-5-10-11(7,8)9/h4-5H2,1-3H3,(H-,7,8,9)/p+1/fC5H15NO4P/h7-8H/q+1
INCHIAUX=YHHSONZFOIEMCP-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221550
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221550
SCANS=6495
71.074203	109.0
86.097	697.0
98.985199	350.0
125.000999	689.0
184.073807	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221552
PEPMASS=118.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110250 Glycocyamine|Guanidineacetic acid|Guanidoacetate|Guanidinoacetate|N-Amidinoglycine|N-Amidinoglycine|N-Guanylglycine|Betacyamine|Betasyamine|Glykocyamin|2-(diaminomethylideneamino)acetic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C(=O)O)N=C(N)N
INCHI=InChI=1/C3H7N3O2/c4-3(5)6-1-2(7)8/h1H2,(H,7,8)(H4,4,5,6)/f/h7H,4-5H2
INCHIAUX=BPMFZUMJYQTVII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221552
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221552
SCANS=6496
72.056801	546.0
73.040604	115.0
76.040199	529.0
101.035797	500.0
118.0616	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221554
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110260 Trigonelline hydrochloride|Trigenelline|Trigenolline|1-Methylpyridinium-3-carboxylate|N-Methylnicotinic acid betaine|Gynesine|Caffearin|Coffearine|Betaine nicotinate|N-Methylnicotinate|1-methylpyridin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+]1=CC=CC(=C1)C(=O)[O-]
INCHI=InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
INCHIAUX=WWNNZCOKKKDOPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221554
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221554
SCANS=6497
78.036903	73.0
92.052597	310.0
94.068298	310.0
138.055496	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221556
PEPMASS=138.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110263 Trigonelline hydrochloride|Trigenelline|Trigenolline|1-Methylpyridinium-3-carboxylate|N-Methylnicotinic acid betaine|Gynesine|Caffearin|Coffearine|Betaine nicotinate|N-Methylnicotinate|1-methylpyridin [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+]1=CC=CC(=C1)C(=O)[O-]
INCHI=InChI=1/C7H7NO2/c1-8-4-2-3-6(5-8)7(9)10/h2-5H,1H3
INCHIAUX=WWNNZCOKKKDOPX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221556
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221556
SCANS=6498
65.039001	357.0
67.050697	105.0
78.034203	458.0
79.041496	249.0
92.049599	999.0
93.057503	366.0
94.065399	838.0
110.060204	97.0
138.055496	341.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221558
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110270 1-Methylnicotinamide chloride|N-Methylnicotinic acid amide|3-Carbamoyl-1-methylpyridinium|Nicotinamide methiodide|1-methylpyridin-1-ium-3-carboxamide [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+]1=CC=CC(=C1)C(=O)N
INCHI=InChI=1/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1/fC7H9N2O/h8H2/q+1
INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221558
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221558
SCANS=6499
78.037003	92.0
92.052696	191.0
94.0681	465.0
137.071503	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221560
PEPMASS=137.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110273 1-Methylnicotinamide chloride|N-Methylnicotinic acid amide|3-Carbamoyl-1-methylpyridinium|Nicotinamide methiodide|1-methylpyridin-1-ium-3-carboxamide [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+]1=CC=CC(=C1)C(=O)N
INCHI=InChI=1/C7H8N2O/c1-9-4-2-3-6(5-9)7(8)10/h2-5H,1H3,(H-,8,10)/p+1/fC7H9N2O/h8H2/q+1
INCHIAUX=LDHMAVIPBRSVRG-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221560
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221560
SCANS=6500
65.039597	212.0
67.053802	113.0
78.034897	460.0
79.042198	292.0
92.050499	510.0
93.058296	281.0
94.0662	999.0
96.044601	109.0
137.071503	260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221562
PEPMASS=197.067
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110290 1,3-Dimethylurate|1,3-Dimethyluric acid|1,3-Dimethyl-2,6,8-trihydroxypurine|Oxytheophylline|1,3-dimethyl-7,9-dihydropurine-2,6,8-trione [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1C2=C(C(=O)N(C1=O)C)NC(=O)N2
INCHI=InChI=1/C7H8N4O3/c1-10-4-3(8-6(13)9-4)5(12)11(2)7(10)14/h1-2H3,(H2,8,9,13)/f/h8-9H
INCHIAUX=OTSBKHHWSQYEHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221562
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221562
SCANS=6501
57.045898	56.0
67.030197	31.0
69.0457	29.0
112.052002	104.0
140.046997	82.0
142.062103	129.0
152.046097	26.0
169.072601	430.0
197.067398	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221564
PEPMASS=181.073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110300 1,7-Dimethylxanthine|Paraxanthine|2,6-Dihydroxy-1,7-dimethylpurine|1,7-Dimethyl-1H-purine-2,6-dione|1,7-dimethyl-3H-purine-2,6-dione [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1C=NC2=C1C(=O)N(C(=O)N2)C
INCHI=InChI=1/C7H8N4O2/c1-10-3-8-5-4(10)6(12)11(2)7(13)9-5/h3H,1-2H3,(H,9,13)/f/h9H
INCHIAUX=QUNWUDVFRNGTCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221564
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221564
SCANS=6502
55.031601	13.0
67.031303	42.0
69.0466	84.0
96.057503	84.0
97.041702	17.0
124.0522	999.0
142.063507	17.0
163.063095	14.0
181.072495	935.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221566
PEPMASS=167.057
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110310 3-Methylxanthine|3-MX|2,6-Dihydroxy-3-methylpurine|3,7-dihydro-3-methyl-1H-purine-2,6-dione|3-methyl-7H-purine-2,6-dione [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN1C2=C(C(=O)NC1=O)NC=N2
INCHI=InChI=1/C6H6N4O2/c1-10-4-3(7-2-8-4)5(11)9-6(10)12/h2H,1H3,(H,7,8)(H,9,11,12)/f/h7,9H
INCHIAUX=GMSNIKWWOQHZGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221566
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221566
SCANS=6503
69.045898	67.0
94.042198	48.0
96.056503	151.0
123.068199	67.0
124.051697	492.0
133.014496	32.0
149.047302	242.0
167.0569	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221568
PEPMASS=185.045
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110340 DL-3,4-Dihydroxymandelic acid|3,4-Dihydroxymandelate|3,4-Dihydroxyphenylglycolic acid|alpha,3,4-Trihydroxyphenylacetic Acid|2-(3,4-dihydroxyphenyl)-2-hydroxyacetic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C(C(=O)O)O)O)O
INCHI=InChI=1/C8H8O5/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,9-11H,(H,12,13)/f/h12H
INCHIAUX=RGHMISIYKIHAJW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221568
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221568
SCANS=6504
98.934097	681.0
99.482002	107.0
99.941803	999.0
126.861397	104.0
143.858002	363.0
143.916901	280.0
184.872696	132.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221570
PEPMASS=139.039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110400 4-Hydroxybenzoate|p-Hydroxybenzoic acid|4-Hydroxybenzoic acid|Hydroxybenzenecarboxylic acid|4-hydroxybenzoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=CC=C1C(=O)O)O
INCHI=InChI=1/C7H6O3/c8-6-3-1-5(2-4-6)7(9)10/h1-4,8H,(H,9,10)/f/h9H
INCHIAUX=FJKROLUGYXJWQN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221570
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221570
SCANS=6505
57.962399	57.0
90.545799	80.0
97.997902	278.0
99.006203	999.0
99.555099	291.0
100.553299	110.0
111.068001	117.0
112.067596	63.0
117.025497	40.0
139.039505	41.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221572
PEPMASS=184.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110410 4-Pyridoxate|4-PA|4-Pyridoxic acid|4-Pyridoxylic acid|4-Pyridoxinic acid|4-Pyridoxinsaeure|3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid|2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpy [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=NC=C(C(=C1O)C(=O)O)CO
INCHI=InChI=1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/f/h12H
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221572
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221572
SCANS=6506
65.040001	122.0
92.050697	87.0
120.045898	64.0
138.056396	76.0
148.039795	999.0
166.049805	785.0
184.061005	260.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221574
PEPMASS=184.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110413 4-Pyridoxate|4-PA|4-Pyridoxic acid|4-Pyridoxylic acid|4-Pyridoxinic acid|4-Pyridoxinsaeure|3-Hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinecarboxylic acid|2-Methyl-3-hydroxy-4-carboxy-5-hydroxymethylpy [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=NC=C(C(=C1O)C(=O)O)CO
INCHI=InChI=1/C8H9NO4/c1-4-7(11)6(8(12)13)5(3-10)2-9-4/h2,10-11H,3H2,1H3,(H,12,13)/f/h12H
INCHIAUX=HXACOUQIXZGNBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221574
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221574
SCANS=6507
65.039597	882.0
92.049698	428.0
110.060898	118.0
120.044998	246.0
122.023903	135.0
148.039597	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221576
PEPMASS=190.072
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110460 N-Acetyl-DL-glutamic acid|Ac-Glu|N-Acetyl-DL-glutamate|N-Acetylglutamate|2-(Acetylamino)pentanedioic Acid|(2S)-2-acetamidopentanedioic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(=O)NC(CCC(=O)O)C(=O)O
INCHI=InChI=1/C7H11NO5/c1-4(9)8-5(7(12)13)2-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1/f/h8,10,12H
INCHIAUX=RFMMMVDNIPUKGG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221576
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221576
SCANS=6508
56.049702	17.0
70.010498	18.0
73.047302	15.0
79.016098	33.0
81.5159	12.0
84.0439	908.0
85.027496	13.0
90.523003	26.0
99.5093	15.0
102.053802	213.0
130.048996	999.0
133.014297	61.0
133.933197	11.0
144.064194	46.0
148.059601	175.0
149.0448	91.0
151.023102	38.0
172.060593	75.0
190.071503	25.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221578
PEPMASS=337.903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110540 3,5-Dibromo-L-tyrosine hydrate|Tyr(3,5-diBr)|Dibromotirina|Bromotiren|Biotiren|beta-(3,5-dibromo-4-hydroxyphenyl)alanine|(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(C=C(C(=C1Br)O)Br)CC(C(=O)O)N
INCHI=InChI=1/C9H9Br2NO3/c10-5-1-4(2-6(11)8(5)13)3-7(12)9(14)15/h1-2,7,13H,3,12H2,(H,14,15)/t7-/m0/s1/f/h14H
INCHIAUX=COESHZUDRKCEPA-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221578
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221578
SCANS=6509
133.052597	164.0
134.061295	165.0
171.9534	286.0
212.980392	786.0
278.867798	148.0
291.898895	999.0
337.90271	267.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221580
PEPMASS=216.043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110550 3-Chloro-L-tyrosine hydrochloride|Tyr(3-Cl)|(2S)-2-amino-3-(3-chloro-4-hydroxyphenyl)propanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1CC(C(=O)O)N)Cl)O
INCHI=InChI=1/C9H10ClNO3/c10-6-3-5(1-2-8(6)12)4-7(11)9(13)14/h1-3,7,12H,4,11H2,(H,13,14)/t7-/m0/s1/f/h13H
INCHIAUX=ACWBBAGYTKWBCD-ZETCQYMHSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221580
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221580
SCANS=6510
106.0662	122.0
125.0168	209.0
129.010895	141.0
134.061005	282.0
135.068695	475.0
153.010895	211.0
157.005798	277.0
170.037994	999.0
181.006607	106.0
199.016495	236.0
216.042694	138.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221582
PEPMASS=74.0606
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110560 N,N-Dimethylformamide|DMF|DMFA|N,N-Dimethylmethanamide|Formyldimethylamine|Formic acid dimethylamide|N,N-dimethylformamide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CN(C)C=O
INCHI=InChI=1/C3H7NO/c1-4(2)3-5/h3H,1-2H3
INCHIAUX=ZMXDDKWLCZADIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221582
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221582
SCANS=6511
74.0606	999.0
90.519897	22.0
99.510101	32.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221595
PEPMASS=176.02
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110690 S-Sulforaphene|(-)4-Isothiocyanato-4R-(methylsulfinyl)-1-butene|Raphanin|Sativin|Sulphoraphen|Sulforaphen|(E)-4-isothiocyanato-1-methylsulfinylbut-1-ene [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CS(=O)C=CCCN=C=S
INCHI=InChI=1/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3/b5-3+
INCHIAUX=QKGJFQMGPDVOQE-HWKANZROSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221595
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221595
SCANS=6518
61.014702	108.0
71.9944	159.0
78.036499	529.0
85.013397	532.0
87.0289	718.0
96.046799	138.0
101.041801	162.0
103.023697	320.0
112.0233	905.0
117.039398	146.0
176.020401	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221617
PEPMASS=183.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110870 Syringaldehyde|Syringic aldehyde|Syringylaldehyde|Syringealdehyde|Gallaldehyde 3,5-dimethyl ether|4-Hydroxy-3,5-dimethoxybenzaldehyde|3,5-Dimethoxy-4-hydroxybenzene carbonal|4-hydroxy-3,5-dimethoxyben [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1O)OC)C=O
INCHI=InChI=1/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
INCHIAUX=KCDXJAYRVLXPFO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221617
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221617
SCANS=6529
65.041603	106.0
67.057098	83.0
77.040604	779.0
79.020599	14.0
80.028397	38.0
93.0355	61.0
95.0504	894.0
96.940102	21.0
97.029999	71.0
97.945099	16.0
97.970398	118.0
99.511597	18.0
99.973099	10.0
100.508301	11.0
107.0159	11.0
110.036102	15.0
111.044701	11.0
114.951302	17.0
123.044998	999.0
125.024101	157.0
137.968002	24.0
140.047699	421.0
141.955307	39.0
155.071304	417.0
183.065704	267.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221619
PEPMASS=225.076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110880 Sinapic acid|SA|Sin|Sinapate|Sinapinic acid|3,5-dimethoxy-4-hydroxycinnamic acid|4-Hydroxy-3,5-dimethoxy-cinnamic acid|(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1O)OC)C=CC(=O)O
INCHI=InChI=1/C11H12O5/c1-15-8-5-7(3-4-10(12)13)6-9(16-2)11(8)14/h3-6,14H,1-2H3,(H,12,13)/b4-3+/f/h12H
INCHIAUX=PCMORTLOPMLEFB-ONEGZZNKSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221619
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221619
SCANS=6530
65.042801	131.0
76.035103	66.0
77.042297	60.0
89.042099	134.0
90.050102	62.0
91.057899	640.0
101.042801	52.0
118.045303	127.0
119.052902	566.0
121.032501	73.0
129.036804	88.0
132.024597	68.0
147.048706	441.0
149.027893	196.0
164.051407	76.0
175.044006	703.0
192.047699	283.0
193.005295	90.0
207.070404	999.0
209.036804	221.0
225.076294	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221621
PEPMASS=146.061
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110890 Indole-3-aldehyde|Indole-3-carbaldehyde|3-Formylindole|1H-indole-3-carbaldehyde|beta-Indolylaldehyde|Indole-3-carboxaldehyde|1H-indole-3-carbaldehyde [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C2C(=C1)C(=CN2)C=O
INCHI=InChI=1/C9H7NO/c11-6-7-5-10-9-4-2-1-3-8(7)9/h1-6,10H
INCHIAUX=OLNJUISKUQQNIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221621
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221621
SCANS=6531
91.056297	477.0
117.059303	169.0
118.065598	999.0
146.060593	349.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221623
PEPMASS=176.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110900 1-Methoxy-3-carbaldehyde|1-methoxyindole-3-carbaldehyde|3-Formyl-1-methoxyindole|1-Methoxy-3-formylindole|1-methoxyindole-3-carbaldehyde [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CON1C=C(C2=CC=CC=C21)C=O
INCHI=InChI=1/C10H9NO2/c1-13-11-6-8(7-12)9-4-2-3-5-10(9)11/h2-7H,1H3
INCHIAUX=NFGIENSPALNOON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221623
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221623
SCANS=6532
89.040604	269.0
90.048103	255.0
104.051201	525.0
105.058701	407.0
116.051399	478.0
117.058899	598.0
132.046494	101.0
133.053207	999.0
144.046204	213.0
145.053696	178.0
148.077805	189.0
161.048203	450.0
176.071198	527.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221625
PEPMASS=162.055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110910 Indole-3-carboxylic acid|3-Indolylcarboxylic Acid|3-Indoleformic Acid|1H-indole-3-carboxylic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC=C2C(=C1)C(=CN2)C(=O)O
INCHI=InChI=1/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)/f/h11H
INCHIAUX=KMAKOBLIOCQGJP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221625
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221625
SCANS=6533
89.0401	187.0
91.055099	358.0
116.050201	556.0
117.057701	133.0
118.066002	999.0
144.045197	596.0
162.055496	303.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221627
PEPMASS=579.171
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110920 Kaempferol-3,7-O-di-rhamnopyranoside|Kaem-3-Rha-7-Rha|Kaempferitrin|5-hydroxy-2-(4-hydroxyphenyl)-3,7-bis[[(2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]chromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)OC4C(C(C(C(O4)C)O)O)O)C5=CC=C(C=C5)O)O)O)O)O
INCHI=InChI=1/C27H30O14/c1-9-17(30)20(33)22(35)26(37-9)39-13-7-14(29)16-15(8-13)40-24(11-3-5-12(28)6-4-11)25(19(16)32)41-27-23(36)21(34)18(31)10(2)38-27/h3-10,17-18,20-23,26-31,33-36H,1-2H3/t9-,10-,17-,18-,20-,21-,22+,23+,26-,27-/m0/s1
INCHIAUX=PUPKKEQDLNREIM-KPQJDSDZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221627
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221627
SCANS=6534
71.050797	124.0
85.029099	171.0
129.054993	69.0
287.054413	999.0
433.109985	379.0
579.171387	55.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221631
PEPMASS=130.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT110973 DL-Pipecolinic acid|HomoPro|pipecolinic acid|pipecolate|Homoproline|6-carboxypiperidine|pipecolic acid|2-piperidinecarboxylic acid|piperidine-2-carboxylic acid|Hexahydropicolinic acid|dihydrobaikiane| [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1CCNC(C1)C(=O)O
INCHI=InChI=1/C6H11NO2/c8-6(9)5-3-1-2-4-7-5/h5,7H,1-4H2,(H,8,9)/t5-/m0/s1/f/h8H
INCHIAUX=HXEACLLIILLPRG-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221631
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221631
SCANS=6536
55.056801	5.0
56.0504	63.0
67.054703	24.0
69.060303	13.0
82.066299	11.0
83.993202	5.0
84.031197	5.0
84.050598	7.0
84.081802	999.0
84.650101	5.0
85.060097	5.0
130.086807	7.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221633
PEPMASS=369.373
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111210 Lignoceric acid|Carboxylic Acid C24|Tetracosaoic acid|tetracosanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCCCCCCCCCCCCCCCCCCCCCCC(=O)O
INCHI=InChI=1/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)/f/h25H
INCHIAUX=QZZGJDVWLFXDLK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221633
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221633
SCANS=6537
99.536499	76.0
105.097	999.0
147.106796	56.0
369.257111	116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221636
PEPMASS=224.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111300 cerulenin|Helicocerin|(2R,3S,E,E)-2,3-Epoxy-4-oxo-7,10-dodecadienamide|(2R,3S)-3-[(4E,7E)-nona-4,7-dienoyl]oxirane-2-carboxamide [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC=CCC=CCCC(=O)C1C(O1)C(=O)N
INCHI=InChI=1/C12H17NO3/c1-2-3-4-5-6-7-8-9(14)10-11(16-10)12(13)15/h2-3,5-6,10-11H,4,7-8H2,1H3,(H2,13,15)/b3-2+,6-5+/t10-,11-/m1/s1/f/h13H2
INCHIAUX=GVEZIHKRYBHEFX-NQQPLRFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221636
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221636
SCANS=6539
192.058105	444.0
207.093704	156.0
208.093597	999.0
224.128601	196.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221638
PEPMASS=319.155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111310 zearalenone|FES|Fusarium toxin|Mycotoxin F2|Benzoxacyclotetradecin-1,7(8H)-dione|Zenone|6-(10-Hydroxy-6-oxo-trans-1-undecenyl)-beta-resorcylic acid-N-lactone|(4S,12E)-16,18-dihydroxy-4-methyl-3-oxabic [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1CCCC(=O)CCCC=CC2=CC(=CC(=C2C(=O)O1)O)O
INCHI=InChI=1/C18H22O5/c1-12-6-5-9-14(19)8-4-2-3-7-13-10-15(20)11-16(21)17(13)18(22)23-12/h3,7,10-12,20-21H,2,4-6,8-9H2,1H3/b7-3+/t12-/m0/s1
INCHIAUX=MBMQEIFVQACCCH-QBODLPLBSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221638
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221638
SCANS=6540
69.071701	509.0
157.066895	579.0
185.062103	932.0
187.077301	991.0
203.072906	655.0
283.134491	999.0
301.144897	714.0
319.15451	609.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221640
PEPMASS=178.036
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111390 D,L-sulforaphane|Sulforaphan|Sulforafan|1-Isothiocyanato-4-(methylsulfinyl)butane|4-Methylsulfinylbutyl isothiocyanate|4-methylsulphinylbutyl glucosinolate|1-isothiocyanato-4-methylsulfinylbutane [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CS(=O)CCCCN=C=S
INCHI=InChI=1/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3
INCHIAUX=SUVMJBTUFCVSAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221640
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221640
SCANS=6541
71.989899	548.0
114.036598	999.0
119.052597	139.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221642
PEPMASS=118.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111520 Betaine|Trimethylglycine|Trimethylammonioacetate|Oxyneurine|(Carboxymethyl)trimethylammonium inner salt|alpha-Earleine|Trimethylaminoacetic acid|Abromine|Glycylbetaine|Lycine|Jortaine|Trimethylglycoco [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CC(=O)[O-]
INCHI=InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221642
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221642
SCANS=6542
58.067001	76.0
59.0751	45.0
118.0868	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221644
PEPMASS=118.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111523 Betaine|Trimethylglycine|Trimethylammonioacetate|Oxyneurine|(Carboxymethyl)trimethylammonium inner salt|alpha-Earleine|Trimethylaminoacetic acid|Abromine|Glycylbetaine|Lycine|Jortaine|Trimethylglycoco [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C[N+](C)(C)CC(=O)[O-]
INCHI=InChI=1/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
INCHIAUX=KWIUHFFTVRNATP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221644
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221644
SCANS=6543
58.0662	999.0
59.074299	306.0
118.0868	828.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221646
PEPMASS=348.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111640 Adenosine 3'-monophosphate From Yeast|3'-AMP|3'-Adenylic acid|Synadenylic acid|3'-Adenosine monophosphate|AMP 3'-phosphate|[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)OP(=O)(O)O)O
INCHI=InChI=1/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(17)7(4(1-16)21-10)22-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1/f/h18-19H,11H2
INCHIAUX=LNQVTSROQXJCDD-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221646
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221646
SCANS=6544
119.036201	61.0
136.062698	999.0
348.070892	174.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221648
PEPMASS=435.093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111670 Quercetin-3-D-xyloside|Quer-3-Xyl|Reinutrin|Reynoutrin|2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxychromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
INCHI=InChI=1/C20H18O11/c21-8-4-11(24)14-13(5-8)30-18(7-1-2-9(22)10(23)3-7)19(16(14)27)31-20-17(28)15(26)12(25)6-29-20/h1-5,12,15,17,20-26,28H,6H2/t12-,15+,17-,20?/m1/s1
INCHIAUX=PZZRDJXEMZMZFD-DUYPVGENSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221648
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221648
SCANS=6545
73.030197	94.0
111.009201	10.0
115.041801	11.0
121.030899	13.0
137.025208	39.0
153.020401	53.0
155.051498	10.0
165.021393	27.0
173.062805	10.0
201.057205	23.0
229.052505	57.0
257.048309	29.0
285.042511	14.0
303.05191	999.0
304.059113	16.0
435.092712	10.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221650
PEPMASS=449.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111680 Quercetin-3-O-alpha-L-rhamnopyranoside|Quer-3-Rha|Quercitrin|thujin|Quercetrin|Quercimelin|Quercitroside|quercetin-3-O-rhamnoside|Quercetin- 3-(6-deoxy-alpha-L-mannopyranoside)|3,3',4',5,7-Pentahydrox [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O
INCHI=InChI=1/C21H20O11/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8/h2-7,15,17-18,21-26,28-29H,1H3/t7-,15-,17+,18+,21-/m0/s1
INCHIAUX=OXGUCUVFOIWWQJ-HQBVPOQASA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221650
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221650
SCANS=6546
71.050797	165.0
85.029198	245.0
121.028503	23.0
129.054306	76.0
137.022705	36.0
153.017899	69.0
165.017593	38.0
229.048706	44.0
257.044495	26.0
287.054504	553.0
303.048615	999.0
304.053711	29.0
449.108398	20.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221655
PEPMASS=449.108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111700 Quercetin-7-O-rhamnoside|Quer-7-Rha|Vincetoxicoside B|2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OC2=CC(=C3C(=C2)OC(=C(C3=O)O)C4=CC(=C(C=C4)O)O)O)O)O)O
INCHI=InChI=1/C21H20O11/c1-7-15(25)17(27)19(29)21(30-7)31-9-5-12(24)14-13(6-9)32-20(18(28)16(14)26)8-2-3-10(22)11(23)4-8/h2-7,15,17,19,21-25,27-29H,1H3/t7-,15-,17+,19+,21-/m0/s1
INCHIAUX=QPHXPNUXTNHJOF-XNFUJFQVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221655
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221655
SCANS=6548
137.023804	37.0
153.017303	60.0
165.016998	39.0
201.055099	25.0
229.0495	60.0
257.043915	32.0
287.056488	21.0
303.050598	999.0
304.053406	31.0
449.108398	119.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221656
PEPMASS=268.105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111710 Adenosine|9-beta-D-Ribofuranosyladenine|Adenine riboside|Sandesin|Boniton|Myocol|Nucleocardyl|(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=NC2=C(C(=N1)N)N=CN2C3C(C(C(O3)CO)O)O
INCHI=InChI=1/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1/f/h11H2
INCHIAUX=OIRDTQYFTABQOQ-KQYNXXCUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221656
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221656
SCANS=6549
119.035004	77.0
136.0616	999.0
268.104614	106.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221666
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111790 Sinapoyl malate|Sinapoyl-(S)-malate|2-O-sinapoylmalate|(2S)-2-[(E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enoyl]oxybutanedioic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1O)OC)C=CC(=O)OC(CC(=O)O)C(=O)O
INCHI=InChI=1/C15H16O9/c1-22-9-5-8(6-10(23-2)14(9)19)3-4-13(18)24-11(15(20)21)7-12(16)17/h3-6,11,19H,7H2,1-2H3,(H,16,17)(H,20,21)/b4-3+/t11-/m0/s1/f/h16,20H
INCHIAUX=DUDGAPSRYCQPBG-UFFNRZRYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221666
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221666
SCANS=6554
65.041901	42.0
76.0336	26.0
89.040199	42.0
91.056	406.0
101.039497	35.0
104.027901	22.0
117.034103	32.0
118.044296	24.0
119.0504	409.0
129.033905	76.0
132.021896	53.0
135.045502	32.0
147.045395	312.0
149.025803	51.0
164.046494	28.0
175.040894	539.0
176.046906	24.0
179.071594	33.0
207.066299	999.0
341.087189	37.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221668
PEPMASS=387.129
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111810 1-O-b-D-glucopyranosyl sinapate|1-O-Sinapoyl-beta-D-glucose|1-O-Sinapoyl beta-D-glucoside|[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-eno [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1O)OC)C=CC(=O)OC2C(C(C(C(O2)CO)O)O)O
INCHI=InChI=1/C17H22O10/c1-24-9-5-8(6-10(25-2)13(9)20)3-4-12(19)27-17-16(23)15(22)14(21)11(7-18)26-17/h3-6,11,14-18,20-23H,7H2,1-2H3/b4-3+/t11-,14-,15+,16-,17+/m1/s1
INCHIAUX=XRKBRPFTFKKHEF-DGDBGZAXSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221668
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221668
SCANS=6555
69.026703	27.0
77.030602	33.0
79.046303	27.0
91.042503	66.0
93.058998	66.0
103.0411	24.0
105.056801	999.0
119.034203	74.0
121.049599	130.0
129.035004	20.0
147.030594	39.0
175.016403	78.0
207.038895	179.0
225.045898	78.0
387.129089	46.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221670
PEPMASS=176.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT111890 L-Citrulline|Cit|Orn(carbamoyl)|N5-Carbamoyl-L-ornithine|delta-Ureidonorvaline|L-2-Amino-5-ureidovaleric acid|(S)-2-Amino-5-ureidopentanoic acid|Sitrulline|(2S)-2-amino-5-(carbamoylamino)pentanoic aci [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(CC(C(=O)O)N)CNC(=O)N
INCHI=InChI=1/C6H13N3O3/c7-4(5(10)11)2-1-3-9-6(8)12/h4H,1-3,7H2,(H,10,11)(H3,8,9,12)/t4-/m0/s1/f/h9-10H,8H2
INCHIAUX=RHGKLRLOHDJJDR-BYPYZUCNSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221670
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221670
SCANS=6556
70.065498	999.0
113.070503	623.0
114.055397	100.0
115.086601	138.0
116.069801	81.0
159.075104	752.0
176.1035	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221672
PEPMASS=121.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112020 D(-)-Threose|D-Threo-tetrose|D-threo-Aldose|(3S,4R)-oxolane-2,3,4-triol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(C(O1)O)O)O
INCHI=InChI=1/C4H8O4/c5-2-1-8-4(7)3(2)6/h2-7H,1H2/t2-,3+,4?/m1/s1
INCHIAUX=FMAORJIQYMIRHF-BCDHYOAOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221672
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221672
SCANS=6557
77.029701	436.0
91.042503	393.0
93.057503	999.0
121.050102	272.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221673
PEPMASS=317.066
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112130 Petunidin|Pt|Petunidol|Myrtillidin|3,3',4',5,7-Pentahydroxy-5'-methoxy flavylium|2-(3,4-Dihydroxy-5-methoxyphenyl)-3,5,7-trihydroxy-1-benzopyrylium [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)O
INCHI=InChI=1S/C16H12O7/c1-22-14-3-7(2-11(19)15(14)21)16-12(20)6-9-10(18)4-8(17)5-13(9)23-16/h2-6H,1H3,(H4-,17,18,19,20,21)/p+1
INCHIAUX=AFOLOMGWVXKIQL-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221673
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221673
SCANS=6558
121.0289	424.0
177.0177	422.0
191.002701	434.0
192.003693	303.0
192.999802	776.0
207.033295	939.0
208.035507	695.0
209.029694	999.0
224.068893	357.0
225.058594	640.0
257.049103	752.0
283.039307	376.0
285.034485	344.0
317.066101	963.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221681
PEPMASS=465.103
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112170 Delphinidin-3-O-beta-glucopyranoside|Dp 3-Glc|Myrtillin|Delphinidin-3-glucoside|(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=C(C=C(C(=C1O)O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O
INCHI=InChI=1/C21H20O12/c22-6-15-17(28)18(29)19(30)21(33-15)32-14-5-9-10(24)3-8(23)4-13(9)31-20(14)7-1-11(25)16(27)12(26)2-7/h1-5,15,17-19,21-22,28-30H,6H2,(H4-,23,24,25,26,27)/p+1/t15-,17-,18+,19-,21-/m1/s1/fC21H21O12/h23-27H/q+1
INCHIAUX=XENHPQQLDPAYIJ-PEVLUNPASA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221681
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221681
SCANS=6562
229.051193	57.0
303.050598	999.0
465.103302	134.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221683
PEPMASS=479.119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112180 Petunidin-3-O-beta-glucopyranoside|Pt 3-Glc|Petunidin 3-glucoside|(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O
INCHI=InChI=1/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1/t16-,18-,19+,20-,22-/m1/s1/fC22H23O12/h24-27H/q+1
INCHIAUX=CCQDWIRWKWIUKK-QKYBYQKWSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221683
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221683
SCANS=6563
203.036102	48.0
217.051895	49.0
245.046906	66.0
274.049194	85.0
302.044006	210.0
317.066895	999.0
479.118896	166.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221689
PEPMASS=611.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112210 Cyanidin-3-O-(2''-O-beta-glucopyranosyl-beta-glucopyranoside)|Cy 3-Soph|cyanidin-3-sophoroside|(2S,3R,4S,5S,6R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-di [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)OC5C(C(C(C(O5)CO)O)O)O)O)O
INCHI=InChI=1/C27H30O16/c28-7-17-19(34)21(36)23(38)26(41-17)43-25-22(37)20(35)18(8-29)42-27(25)40-16-6-11-13(32)4-10(30)5-15(11)39-24(16)9-1-2-12(31)14(33)3-9/h1-6,17-23,25-29,34-38H,7-8H2,(H3-,30,31,32,33)/p+1/t17-,18-,19-,20-,21+,22+,23-,25-,26+,27-/m1/s1/fC27H31O16/h30-33H/q+1
INCHIAUX=SXYMMDGPXYVCER-WGNLCONDSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221689
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221689
SCANS=6566
213.056702	10.0
287.056396	999.0
288.061615	13.0
611.161194	209.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221691
PEPMASS=625.177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112220 Peonidin-3,5-O-di-beta-glucopyranoside|Pn 3,5-di-Glc|Peonin|Paeonin|(2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychrom [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=C(C=CC(=C1)C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
INCHI=InChI=1/C28H32O16/c1-39-16-4-10(2-3-13(16)32)26-17(42-28-25(38)23(36)21(34)19(9-30)44-28)7-12-14(40-26)5-11(31)6-15(12)41-27-24(37)22(35)20(33)18(8-29)43-27/h2-7,18-25,27-30,33-38H,8-9H2,1H3,(H-,31,32)/p+1/t18-,19-,20-,21-,22+,23+,24-,25-,27-,28-/m1/s1/fC28H33O16/h31-32H/q+1
INCHIAUX=IPVSUYLZIAYTOK-DPOJTEBASA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221691
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221691
SCANS=6567
286.048889	133.0
301.071686	999.0
463.125488	177.0
625.176819	263.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221692
PEPMASS=611.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112230 Delphinidin-3-O-(6''-O-alpha-rhamnopyranosyl-beta-glucopyranoside)|Dp 3-Rut|Delphinidin 3-O-rutinoside|tulipanin|delphinidin-3-rutinoside|delphinidin-3-(6-rhamnosylglucosuide)|(2S,3R,4S,5S,6R)-2-[5,7- [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)O)O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O)O
INCHI=InChI=1/C27H30O16/c1-8-18(32)21(35)23(37)26(40-8)39-7-17-20(34)22(36)24(38)27(43-17)42-16-6-11-12(29)4-10(28)5-15(11)41-25(16)9-2-13(30)19(33)14(31)3-9/h2-6,8,17-18,20-24,26-27,32,34-38H,7H2,1H3,(H4-,28,29,30,31,33)/p+1/t8-,17+,18-,20+,21+,22-,23+,24+,26+,27+/m0/s1/fC27H31O16/h28-31,33H/q+1
INCHIAUX=PLKUTZNSKRWCCA-LTSKFBHWSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221692
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221692
SCANS=6568
229.049896	15.0
257.045013	21.0
303.05011	999.0
304.055695	13.0
465.10141	14.0
611.161194	255.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221698
PEPMASS=889.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112260 Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside trifluoroacetate salt|Cy 3-coumSamb-5-Glc|CCXGG|Cyanidin-3-(4-coumaroyl)sambubioside-5-glucosid [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O
INCHI=InChI=1/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1/fC41H45O22/h43-46H/q+1/b8-3+
INCHIAUX=JSYDBTWJIIAZPU-NEVABJEQSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221698
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221698
SCANS=6571
287.055298	999.0
449.109589	106.0
727.188416	176.0
889.240173	518.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221700
PEPMASS=889.24
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112263 Cyanidin-3-O-(6''-O-(E-p-coum)-2''-O-(beta-xylopyranosyl)-beta-glucopyranoside)-5-O-beta-glucopyranoside trifluoroacetate salt|Cy 3-coumSamb-5-Glc|CCXGG|Cyanidin-3-(4-coumaroyl)sambubioside-5-glucosid [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(C(C(O1)OC2C(C(C(OC2OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C=C6)O)O)COC(=O)C=CC7=CC=C(C=C7)O)O)O)O)O)O
INCHI=InChI=1/C41H44O22/c42-13-27-31(50)33(52)36(55)40(61-27)59-25-11-19(44)10-24-20(25)12-26(37(58-24)17-4-7-21(45)22(46)9-17)60-41-38(63-39-35(54)30(49)23(47)14-57-39)34(53)32(51)28(62-41)15-56-29(48)8-3-16-1-5-18(43)6-2-16/h1-12,23,27-28,30-36,38-42,47,49-55H,13-15H2,(H3-,43,44,45,46,48)/p+1/t23-,27-,28-,30+,31-,32-,33+,34+,35-,36-,38-,39+,40-,41-/m1/s1/fC41H45O22/h43-46H/q+1/b8-3+
INCHIAUX=JSYDBTWJIIAZPU-NEVABJEQSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221700
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221700
SCANS=6572
287.053314	999.0
449.105804	153.0
727.183777	185.0
889.240173	16.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221702
PEPMASS=933.266
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112270 Petunidin-3-O-(6''-O-(4'''-O-E-coum)-alpha-rhamnopyranosyl-beta-glucopyranosyl)-5-O-beta-glucopyranoside trifluoroacetate salt|Pt 3-(coumRha)Glc-5-Glc|Pt 3-coumRut-5-Glc|Petanin|Petunidin-3-(p-coumaro [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C([O+]=C4C=C(C=C(C4=C3)OC5C(C(C(C(O5)CO)O)O)O)O)C6=CC(=C(C(=C6)OC)O)O)O)O)O)O)O)OC(=O)C=CC7=CC=C(C=C7)O
INCHI=InChI=1/C43H48O23/c1-16-39(66-29(48)8-5-17-3-6-19(45)7-4-17)35(54)38(57)41(60-16)59-15-28-32(51)34(53)37(56)43(65-28)63-26-13-21-23(61-40(26)18-9-22(47)30(49)25(10-18)58-2)11-20(46)12-24(21)62-42-36(55)33(52)31(50)27(14-44)64-42/h3-13,16,27-28,31-39,41-44,50-57H,14-15H2,1-2H3,(H3-,45,46,47,48,49)/p+1/t16-,27+,28+,31+,32+,33-,34-,35-,36+,37+,38+,39-,41?,42?,43?/m0/s1/fC43H49O23/h45-47,49H/q+1/b8-5+
INCHIAUX=BXEZTCOKOLHMKY-CHYZIXFFSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221702
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221702
SCANS=6573
302.045685	10.0
317.065308	999.0
479.118195	101.0
771.21698	166.0
933.266418	553.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221708
PEPMASS=315.161
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112370 Safranine|2,8-Dimethylphenosafranine|Gossypimine|Tolusafranine|3,7-dimethyl-10-phenylphenazin-10-ium-2,8-diamine [M]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=CC2=C(C=C1N)[N+](=C3C=C(C(=CC3=N2)C)N)C4=CC=CC=C4
INCHI=InChI=1/C20H18N4/c1-12-8-17-19(10-15(12)21)24(14-6-4-3-5-7-14)20-11-16(22)13(2)9-18(20)23-17/h3-11H,1-2H3,(H3,21,22)/p+1/fC20H19N4/h21-22H2/q+1
INCHIAUX=WULISCVZERSMML-UHFFFAOYSA-O
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221708
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221708
SCANS=6576
210.113205	232.0
237.125198	263.0
238.132507	255.0
299.143005	315.0
315.160889	999.0
315.605896	321.0
315.6922	278.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221710
PEPMASS=164.074
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112380 L-Ethionine|Eth|Et-homoCys|S-ethyl-L-homocysteine|L-2-Amino-4-(ethylthio)butyric acid|(2S)-2-amino-4-ethylsulfanylbutanoic acid [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CCSCCC(C(=O)O)N
INCHI=InChI=1/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1/f/h8H
INCHIAUX=GGLZPLKKBSSKCX-YFKPBYRVSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221710
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221710
SCANS=6577
56.051102	161.0
73.012398	105.0
74.024902	145.0
74.061203	108.0
75.027496	999.0
101.043098	92.0
102.055702	386.0
118.069199	849.0
147.047897	893.0
164.074493	303.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221712
PEPMASS=301.217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112410 all-trans-Retinoic Acid|ATRA|beta-RA|All-trans-Vitamin A acid|all-trans-Retinoate|Resinoid Acid|Aberel|Airol|Aknoten|Cordes vas|Dermairol|3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-2,4,6,8-non [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CC(=O)O)C)C
INCHI=InChI=1/C20H28O2/c1-15(8-6-9-16(2)14-19(21)22)11-12-18-17(3)10-7-13-20(18,4)5/h6,8-9,11-12,14H,7,10,13H2,1-5H3,(H,21,22)/b9-6+,12-11+,15-8+,16-14+/f/h21H
INCHIAUX=SHGAZHPCJJPHSC-YCNIQYBTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221712
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221712
SCANS=6578
91.055099	384.0
105.071098	349.0
119.086502	362.0
123.117104	379.0
131.085693	376.0
133.102203	317.0
145.103195	362.0
159.116196	410.0
201.163696	328.0
301.216705	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221714
PEPMASS=343.124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112460 Palatinose Monohydrate|Glc(alpha1-6)Fru|Isomaltulose|6-O-alpha-D-glucopyranosyl-D-fructose|(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(2R,3S,4S)-3,4,5-trihydroxy-5-(hydroxymethyl)oxolan-2-yl]methoxy]oxane [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C(C1C(C(C(C(O1)OCC2C(C(C(O2)(CO)O)O)O)O)O)O)O
INCHI=InChI=1/C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)21-2-5-7(16)10(19)12(20,3-14)23-5/h4-11,13-20H,1-3H2/t4-,5-,6-,7-,8+,9-,10+,11+,12?/m1/s1
INCHIAUX=PVXPPJIGRGXGCY-TZLCEDOOSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221714
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221714
SCANS=6579
85.028397	226.0
97.027901	185.0
99.507202	245.0
127.0355	150.0
178.9655	409.0
192.977295	999.0
206.940994	101.0
210.989899	116.0
236.895798	144.0
250.911606	327.0
274.914795	104.0
276.930389	683.0
278.942108	562.0
280.954803	206.0
296.991089	377.0
343.003815	111.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221716
PEPMASS=193.05
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112480 Scopoletin|6-Methoxyumbelliferone|beta-Methylesculetin|7-Hydroxy-5-methoxycoumarin|6-Methoxy-7-hydroxycoumarin|Chrysatropic acid|Escopoletin|Esculetin-6-methyl ether|Gelseminic acid|Methylesculetin|7- [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=COC1=C(C=C2C(=C1)C=CC(=O)O2)O
INCHI=InChI=1/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=CCMSLIB00000221716
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221716
SCANS=6580
66.048798	54.0
77.041	86.0
81.036003	82.0
94.044296	160.0
105.036499	66.0
122.039597	267.0
133.031403	613.0
137.063202	200.0
150.035202	183.0
165.058807	56.0
178.0298	400.0
193.050095	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221718
PEPMASS=179.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112490 Daphnetin|7,8-Dihydroxycoumarin|Daphnetol|7,8-dihydroxychromen-2-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C2=C1C=CC(=O)O2)O)O
INCHI=InChI=1/C9H6O4/c10-6-3-1-5-2-4-7(11)13-9(5)8(6)12/h1-4,10,12H
INCHIAUX=ATEFPOUAMCWAQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221718
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221718
SCANS=6581
77.040398	245.0
89.040604	62.0
105.035301	166.0
123.045197	183.0
133.029999	475.0
135.044907	79.0
179.034393	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221720
PEPMASS=179.034
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112500 6,7-Dihydroxycoumarin|Esculetin|Cichorigenin|Aesculetin|6,7-dihydroxy-2-benzopyrone|Esculetol|Cichoriin aglycon|6,7-Dihydroxy-2H-1-benzopyran-2-one|Esculin aglycon|6,7-dihydroxychromen-2-one [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=O)OC2=CC(=C(C=C21)O)O
INCHI=InChI=1/C9H6O4/c10-6-3-5-1-2-9(12)13-8(5)4-7(6)11/h1-4,10-11H
INCHIAUX=ILEDWLMCKZNDJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221720
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221720
SCANS=6582
67.055801	16.0
77.039803	196.0
89.040604	37.0
95.049896	21.0
105.034897	105.0
117.035797	16.0
123.045601	546.0
133.0298	370.0
135.045105	48.0
151.040207	95.0
179.034393	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221722
PEPMASS=341.087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112510 Esculin sesquihydrate|Esculoside|6,7-Dihydroxycoumarin-6-glucoside|Aesculin|Esculetin-6-beta-D-glucopyranoside|Aesculinum|7-hydroxy-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyc [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=O)OC2=CC(=C(C=C21)OC3C(C(C(C(O3)CO)O)O)O)O
INCHI=InChI=1/C15H16O9/c16-5-10-12(19)13(20)14(21)15(24-10)23-9-3-6-1-2-11(18)22-8(6)4-7(9)17/h1-4,10,12-17,19-21H,5H2/t10-,12-,13+,14-,15-/m1/s1
INCHIAUX=XHCADAYNFIFUHF-TVKJYDDYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221722
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221722
SCANS=6583
77.040497	36.0
85.029999	21.0
89.040298	11.0
105.035103	32.0
123.045799	203.0
133.030396	159.0
135.045593	21.0
151.040497	42.0
179.034805	999.0
180.039505	12.0
341.087189	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221724
PEPMASS=397.347
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112530 Calciferol|Vitamin D2|Ergocalciferol|Viosterin|Osteil|Viosterol|Ercalciol|Irradiated ergosterol|Condacaps|Condocaps|Condol|Crtron|Crystallina|Daral|(5Z,7E,22E)-(3S)-9,10-Secoergosta-5,7,10(19),22-tetr [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC(C)C(C)C=CC(C)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C
INCHI=InChI=1/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1
INCHIAUX=MECHNRXZTMCUDQ-RKHKHRCZSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221724
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221724
SCANS=6584
87.999702	43.0
90.506401	179.0
90.525299	37.0
91.502701	73.0
98.507896	89.0
99.511299	999.0
100.013702	37.0
100.508301	401.0
101.011101	32.0
101.504898	45.0
111.019997	380.0
112.018402	130.0
113.016502	41.0
121.065598	34.0
148.052094	88.0
163.078705	36.0
191.071198	120.0
207.043503	31.0
207.068802	41.0
326.931213	33.0
341.002106	49.0
341.802002	37.0
356.033997	33.0
356.764709	40.0
356.811188	35.0
397.127106	30.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221726
PEPMASS=425.342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112560 alpha-Tocotrienol|(2R,3'E,7'E)-alpha-Tocotrienol|(2R)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=C(C(=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)C)O
INCHI=InChI=1/C29H44O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h12,14,16,30H,9-11,13,15,17-19H2,1-8H3/b21-14+,22-16+/t29-/m1/s1
INCHIAUX=RZFHLOLGZPDCHJ-XZXLULOTSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221726
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221726
SCANS=6585
90.509598	218.0
90.528999	140.0
99.514603	999.0
100.016899	96.0
100.512604	298.0
111.023003	379.0
112.019402	160.0
133.067993	90.0
161.063599	218.0
425.154114	553.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221728
PEPMASS=411.326
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112570 gamma-Tocotrienol|7,8-Dimethyltocotrienol|(R)-gamma-Tocotrienol|(2R)-2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=C(C=C2CCC(OC2=C1C)(C)CCC=C(C)CCC=C(C)CCC=C(C)C)O
INCHI=InChI=1/C28H42O2/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(29)23(5)24(6)27(25)30-28/h11,13,15,19,29H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+/t28-/m1/s1
INCHIAUX=OTXNTMVVOOBZCV-WAZJVIJMSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221728
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221728
SCANS=6586
99.489098	173.0
100.487	98.0
121.037102	158.0
410.082886	396.0
411.001312	937.0
411.076813	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221729
PEPMASS=397.311
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-LC-Q-TOF/MS
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT112580 delta-Tocotrienol|8-Methyltocotrienol|(R)-delta-Tocotrienol|(2R)-2,8-dimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]chroman-6-ol [M+H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=CC1=C2C(=CC(=C1)O)CCC(O2)(C)CCC=C(C)CCC=C(C)CCC=C(C)C
INCHI=InChI=1/C27H40O2/c1-20(2)10-7-11-21(3)12-8-13-22(4)14-9-16-27(6)17-15-24-19-25(28)18-23(5)26(24)29-27/h10,12,14,18-19,28H,7-9,11,13,15-17H2,1-6H3/b21-12+,22-14+/t27-/m1/s1
INCHIAUX=ODADKLYLWWCHNB-LDYBVBFYSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221729
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221729
SCANS=6587
70.0075	96.0
75.0224	53.0
79.012199	67.0
81.514	87.0
90.498199	243.0
90.5158	158.0
91.497299	60.0
98.5028	74.0
99.5037	999.0
100.003601	139.0
100.5019	349.0
111.010498	480.0
111.509499	65.0
112.005699	185.0
355.780396	55.0
397.051208	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000221995
PEPMASS=243.062
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=RESPECT
NAME=Uridine [M-H]-
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O
INCHI=InChI=1/C9H12N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t4-,6-,7-,8-/m1/s1/f/h10H
INCHIAUX=DRTQHJPVMGBUCF-XVFCMESISA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000221995
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000221995
SCANS=6723
82.030701	297.0
110.024696	999.0
140.0354	123.0
152.035004	195.0
200.056396	471.0
243.061707	616.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000222052
PEPMASS=285.04
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=RESPECT
NAME=ReSpect:PT204043 Luteolin|Lutl|3',4',5,7-tetrahydroxyflavone|Digitoflavone|Flacitran|Luteolol|Weld Lake|Yama kariyasu|4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-|Cyanidenon 1470|2-(3,4-dihydroxypheny [M-H]-
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C=C3O2)O)O)O)O
INCHI=InChI=1/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=CCMSLIB00000222052
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000222052
SCANS=6752
63.024601	20.0
65.004402	63.0
83.013802	55.0
105.0345	29.0
107.013901	144.0
121.028702	46.0
132.020401	60.0
133.028198	999.0
143.049805	15.0
145.028702	14.0
147.043503	12.0
149.023605	52.0
151.002106	93.0
171.044098	18.0
174.029999	10.0
175.039093	72.0
198.031494	17.0
199.038406	38.0
201.017593	27.0
215.034103	13.0
217.048294	12.0
285.039886	21.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000222115
PEPMASS=463.088
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Positive
ORGANISM=RESPECT
NAME=ReSpect:PT204330 quercetin-3-O-beta-glucopyranoside|Quer-3-Glc|Hirsutrin|Isoquercetin|3-Glucosylquercetin|Isotrifoliin|Quercetin-3-glucoside|2-(3,4-Dihidroxyphenyl)-3-(beta-D-glucofuranosyloxy)-5,7-dihydroxy-4H-1-benz [M-H]+
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)O)O
INCHI=InChI=1/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21+/m1/s1
INCHIAUX=OVSQVDMCBVZWGM-QSOFNFLRSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000222115
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000222115
SCANS=6785
151.005005	117.0
243.032806	184.0
255.032501	341.0
271.027588	729.0
300.029907	999.0
301.038788	519.0
463.087708	793.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000222135
PEPMASS=289.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=RESPECT
NAME=ReSpect:PT204550 (+)-Catechin hydrate|Ct|Cyanidanol|Cianidanol|Catechuic Acid|Catechinic acid|catechol|trans-3,3',4',5,7-Pentahydroxyflavane|3,3',4',5,7-Flavanpentol|(2R,3S)-(+)-Catechin|2-(3,4-dihydroxyphenyl)-3,4-di [M-H]-
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI=InChI=1/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=CCMSLIB00000222135
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000222135
SCANS=6795
97.030296	121.0
109.030098	431.0
121.0298	100.0
123.045601	417.0
125.025002	262.0
137.025208	168.0
151.040604	171.0
161.061707	92.0
179.035797	109.0
187.041107	95.0
203.071793	235.0
205.051498	193.0
245.082794	359.0
289.071198	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000222137
PEPMASS=289.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=RESPECT
NAME=ReSpect:PT204560 (+)-Epicatechin|EpCt-pl|ent-Epicatechin|Epicatechol|(+)-3,3',4',5,7-Pentahydroxyflavan|(2S,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol [M-H]-
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI=InChI=1/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-ZFWWWQNUSA-N
PUBMED=N/A
SUBMITUSER=mwang87
LIBRARYQUALITY=3
SPECTRUMID=CCMSLIB00000222137
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000222137
SCANS=6796
97.030197	126.0
109.0299	465.0
121.030098	110.0
123.045601	422.0
125.025101	276.0
137.024902	178.0
151.040604	170.0
161.0616	110.0
179.035706	111.0
187.040604	90.0
203.072006	249.0
205.051895	202.0
245.082993	362.0
289.071198	999.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00000222139
PEPMASS=289.071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=N/A
SOURCE_INSTRUMENT=LC-ESI-qTof
FILENAME=spectra_from_json.mgf
SEQ=*..*
IONMODE=Negative
ORGANISM=RESPECT
NAME=ReSpect:PT204570 (-)-Epicatechin|(-)-3,3',4',5,7-Pentahydroxyflavan|EpCt_mi|(2R,3R)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol [M-H]-
PI=Putative ReSpect Match
DATACOLLECTOR=ReSpect
SMILES=C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
INCHI=InChI=1/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=CCMSLIB00000222139
USI=mzspec:GNPS:RESPECT:accession:CCMSLIB00000222139
SCANS=6797
81.035301	55.0
83.014999	72.0
93.0355	50.0
95.051003	73.0
97.0299	126.0
109.0298	447.0
121.0298	108.0
122.037399	78.0
123.045502	403.0
125.024803	261.0
135.045105	51.0
137.024796	160.0
149.024902	85.0
151.040298	167.0
159.045105	70.0
161.061203	87.0
164.011902	59.0
165.019608	70.0
179.035599	106.0
187.041	94.0
188.048706	71.0
203.072098	250.0
205.052002	189.0
221.083298	79.0
245.082794	364.0
289.071198	999.0
END IONS