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BEGIN IONS
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BEGIN IONS
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201.18266775167348	88.0
216.20720029010852	1409.0
217.20981963913073	137.0
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BEGIN IONS
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114.05431422280971	1670.0
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229.11741565689147	224.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011061
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COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C4_0_BA3_01_63074.mzXML
SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011061
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SCANS=134
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121.03850962511925	259.0
122.04194232468201	90.0
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139.05060444446474	778.0
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181.118030002104	250.0
208.1099207904649	175.0
226.11974897270235	603.0
227.1218086244453	137.0
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BEGIN IONS
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MSLEVEL=2
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COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
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INCHIAUX=VAWJDJJVJBQDHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011062
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011062
SCANS=176
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85.06784366597705	235.0
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154.12225149588056	2427.0
155.12371199371407	306.0
171.1495204674683	165.0
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BEGIN IONS
TITLE=CCMSLIB00010011063
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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SMILES=CCCC(NC(CCCN)C(O)=O)=O
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INCHIAUX=BHHAYEAXLSSRHZ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011063
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011063
SCANS=141
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186.11510159269838	220.0
203.1422128579402	203.0
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BEGIN IONS
TITLE=CCMSLIB00010011064
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=26.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C4_0_BA3_01_63074.mzXML
SEQ=*..*
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PI=Dorrestein
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SMILES=CCCC(NC(C(O)=O)CO)=O
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INCHIAUX=XWTMGTVDYWSSRN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011064
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011064
SCANS=129
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130.0867104297185	1450.0
131.08897448686247	200.0
144.06711686160497	226.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011065
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C4_0_BA3_01_63074.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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SMILES=CCCC(NC(C(O)=O)C(C)C)=O
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INCHIAUX=XFBGKIUQJKBFIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010011065
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011065
SCANS=753
84.04323851834704	83.0
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103.06514808392554	138.0
118.0862662727431	967.0
144.07911909130425	155.0
156.0955259234635	75.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011066
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=26.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C4_0_BA3_01_63074.mzXML
SEQ=*..*
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SMILES=CCCC(NCCCC(O)=O)=O
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INCHIAUX=WCYPPYDWDMCZIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011066
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011066
SCANS=464
86.06012078280936	13363.0
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104.06883882062186	125.0
128.11400307507355	77.0
138.94847614040887	90.0
174.97554784755238	126.0
END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C4_0_BA3_01_63074.mzXML
SEQ=*..*
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INCHIAUX=HENHNEUOKRECMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010011067
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011067
SCANS=158
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BEGIN IONS
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COLLISION_ENERGY=26.0
SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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INCHIAUX=HQTYZWYSIZOPGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011068
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011068
SCANS=147
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159.1502562680097	143.0
END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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INCHIAUX=GBMMXMKRSKIBGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010011069
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011069
SCANS=698
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162.0763726240984	662.0
END IONS

BEGIN IONS
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INCHIAUX=IUUPGXXCQLFGFV-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010010606
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010606
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261.1785250898624	86.0
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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BEGIN IONS
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INCHIAUX=JROXMYGUCMIQQD-UHFFFAOYSA-N
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BEGIN IONS
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BEGIN IONS
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217.1530739593132	169.0
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BEGIN IONS
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COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
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BEGIN IONS
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COLLISION_ENERGY=27.0
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INCHIAUX=FTOVTUIVJCPTHK-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011076
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011076
SCANS=626
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BEGIN IONS
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COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C5_0_BA4_01_63075.mzXML
SEQ=*..*
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INCHIAUX=KYADTFSCDZLZBP-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011077
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011077
SCANS=902
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118.08512305936823	573.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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INCHIAUX=UTQHHIQJRVUOGB-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011078
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011078
SCANS=894
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154.0906060831081	113.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011079
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COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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INCHIAUX=BVAIRKQPJHMDNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011079
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011079
SCANS=722
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102.09192821202163	198.0
104.07069354081959	1135.0
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136.95050865981392	73.0
END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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PUBMED=N/A
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USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011080
SCANS=278
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END IONS

BEGIN IONS
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PEPMASS=230.222942
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C5_0_BA4_01_63075.mzXML
SEQ=*..*
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INCHI=InChI=1S/C12H27N3O/c1-2-3-7-12(16)15-11-5-4-9-14-10-6-8-13/h14H,2-11,13H2,1H3,(H,15,16)
INCHIAUX=ZHKPJQRMBLDGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011081
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011081
SCANS=146
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BEGIN IONS
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COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C5_0_BA4_01_63075.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic acid-C5:0 [M+H]+
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DATACOLLECTOR=Emily Gentry
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INCHIAUX=UFXHOZGQJWKETQ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011082
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011082
SCANS=734
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C6_0_BA5_01_63076.mzXML
SEQ=*..*
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INCHIAUX=PSJWLBCIYJBZIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010616
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010616
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BEGIN IONS
TITLE=CCMSLIB00010010617
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NAME=Tyr-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20)
INCHIAUX=CWRCPUJCLXNYLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010624
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010624
SCANS=987
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182.08152247427788	14005.0
183.08484758654947	1407.0
184.08478279302506	91.0
234.14685062027203	110.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010010625
PEPMASS=259.18104
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C6_0_BA5_01_63076.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19)
INCHIAUX=OWDGAJSMIRYNEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010625
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010625
SCANS=1298
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1495.9266466088302	39.0
1503.547567726501	45.0
END IONS

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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
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INCHIAUX=UPERFSOMCPBFSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010011083
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011083
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116.03385545029418	150.0
130.0675181681417	90.0
134.04383457568878	570.0
156.07879305520748	94.0
168.08220599430345	138.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011084
PEPMASS=246.134247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C6_0_BA5_01_63076.mzXML
SEQ=*..*
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PI=Dorrestein
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SMILES=CCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C11H19NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)(H,16,17)
INCHIAUX=URFOBMAEWASLQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010011084
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011084
SCANS=813
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142.0650447214636	78.0
148.05967155398153	2649.0
149.0633461735339	80.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011085
PEPMASS=174.112651
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=26.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C6_0_BA5_01_63076.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C6:0 [M+H]+
PI=Dorrestein
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SMILES=CCCCCC(NCC(O)=O)=O
INCHI=InChI=1S/C8H15NO3/c1-2-3-4-5-7(10)9-6-8(11)12/h2-6H2,1H3,(H,9,10)(H,11,12)
INCHIAUX=UPCKIPHSXMXJOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011085
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011085
SCANS=773
76.04012771618298	658.0
99.08022832549837	334.0
118.06520832331134	89.0
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130.06414439048564	142.0
133.0544066622185	86.0
144.04268695226958	274.0
146.05964358403446	190.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011086
PEPMASS=231.170686
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C6_0_BA5_01_63076.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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SMILES=CCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16)
INCHIAUX=VKUPZDMVNXYOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011086
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011086
SCANS=590
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138.12725334508005	108.0
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167.15501749980325	65.0
168.1372374805004	891.0
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186.15049647254034	96.0
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214.14351333660062	512.0
215.1421078185853	62.0
231.17189696142282	166.0
232.17504813132493	94.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011087
PEPMASS=204.12336
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C6_0_BA5_01_63076.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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SMILES=CCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14)
INCHIAUX=BJCHQYVYVXBVDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011087
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011087
SCANS=717
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88.07452621726121	75.0
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106.04981130741194	2058.0
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160.07720201785392	249.0
186.11158580048806	107.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011088
PEPMASS=224.095419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C6_0_BA5_01_63076.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C8H17NO4S/c1-2-3-4-5-8(10)9-6-7-14(11,12)13/h2-7H2,1H3,(H,9,10)(H,11,12,13)
INCHIAUX=ADFXUGRCALOSKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010011088
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011088
SCANS=626
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108.01171336332919	1567.0
116.0595029880299	77.0
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154.02399101949675	163.0
240.93834098090585	79.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011089
PEPMASS=218.139158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C6_0_BA5_01_63076.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C10H19NO4/c1-3-4-5-6-8(13)11-9(7(2)12)10(14)15/h7,9,12H,3-6H2,1-2H3,(H,11,13)(H,14,15)
INCHIAUX=QDTXOTAGWQLDHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010011089
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011089
SCANS=812
75.0629181211833	142.0
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120.06562641831071	2893.0
121.06828347826735	211.0
154.12235414063088	393.0
156.10162343403218	86.0
200.12865120193604	82.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011090
PEPMASS=216.15988
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C6_0_BA5_01_63076.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C11H21NO3/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)
INCHIAUX=CIXITHNTRDZSKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011090
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011090
SCANS=1046
86.06018215221471	15011.0
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118.08633209857403	1303.0
123.08013699665092	240.0
124.08570491886549	69.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011091
PEPMASS=252.159744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C6_0_BA5_01_63076.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=dopamine-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCC(NCCC1=CC(O)=C(O)C=C1)=O
INCHI=InChI=1S/C14H21NO3/c1-2-3-4-5-14(18)15-9-8-11-6-7-12(16)13(17)10-11/h6-7,10,16-17H,2-5,8-9H2,1H3,(H,15,18)
INCHIAUX=ODJNGBZDRBDOLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011091
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011091
SCANS=1016
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123.0790039682032	94.0
137.05960492622145	8108.0
138.06289909085643	598.0
154.0871026857188	206.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011092
PEPMASS=202.144002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C6_0_BA5_01_63076.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-6-9(12)11-8-5-7-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=WUAJQJDAIPOEPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011092
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011092
SCANS=878
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011093
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C6_0_BA5_01_63076.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)14-7-6-10-12-8-9-13-10/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=VNJMXQMPKVZXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011093
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011093
SCANS=620
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END IONS

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BEGIN IONS
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BEGIN IONS
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178.0993069819258	105.0
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BEGIN IONS
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132.10218672235078	13088.0
133.10466107456347	829.0
198.18447945331377	65.0
END IONS

BEGIN IONS
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INCHIAUX=QDKWCSMAZVQAQF-UHFFFAOYSA-N
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00010010628
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010628
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BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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INCHIAUX=TXIMRMDTVSVYNT-UHFFFAOYSA-N
PUBMED=N/A
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SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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INCHIAUX=SWXJBMVLNIWPHH-UHFFFAOYSA-N
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END IONS

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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011097
PEPMASS=202.1443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCC(NC(C(O)=O)C)=O
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011097
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011098
PEPMASS=287.208616
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=ESI-qTof
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011098
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BEGIN IONS
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BEGIN IONS
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1410.6502383737652	58.0
1415.7682791283944	70.0
1440.8310554563047	68.0
1445.721560361385	57.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011116
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
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SEQ=*..*
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SMILES=CCCCCCCC(NC(C(O)=O)C)=O
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INCHIAUX=PWDZZFPSEZIBRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010011116
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011116
SCANS=1136
81.07069718355181	125.0
82.07258220258302	75.0
83.08815411763537	114.0
90.05517078239197	2717.0
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107.08777405421466	67.0
109.10155122399576	872.0
127.11171678277945	886.0
128.11620664724504	65.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011117
PEPMASS=260.150048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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INCHIAUX=DTQDJFQIGHKOAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010011117
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011117
SCANS=1040
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95.0839164154442	86.0
99.0085853399164	165.0
109.10133969315984	330.0
116.03388677405579	1718.0
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127.1118754485247	396.0
134.04489163254124	3254.0
135.04973842222628	202.0
144.1402793901308	142.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011118
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C8_0_BA7_01_63079.mzXML
SEQ=*..*
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INCHIAUX=YUTPMTLNRLENJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010011118
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011118
SCANS=1073
87.05681664815187	273.0
88.03950171553156	713.0
98.03035806179886	82.0
102.05501224870514	4929.0
103.05990629271496	125.0
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113.02390731546788	631.0
123.0811872763805	79.0
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130.0502793068862	673.0
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144.13815494894465	121.0
147.07750395970496	838.0
184.128108777947	351.0
202.13658493363377	387.0
203.14490377794147	86.0
228.15962358227495	75.0
246.13364507007802	142.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011119
PEPMASS=202.144365
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=27.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C8_0_BA7_01_63079.mzXML
SEQ=*..*
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SMILES=CCCCCCCC(NCC(O)=O)=O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011119
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011119
SCANS=1070
76.03940481317773	1499.0
77.04452979206174	86.0
79.05335725153711	123.0
81.06912386272604	149.0
85.06615918249518	143.0
107.0832449604857	81.0
109.10094660914741	1078.0
110.10582117260296	128.0
127.11223582293144	993.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011120
PEPMASS=259.202255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C8_0_BA7_01_63079.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C13H26N2O3/c1-2-3-4-5-6-9-12(16)15-11(13(17)18)8-7-10-14/h11H,2-10,14H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=ASSAREUVJZAAGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011120
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011120
SCANS=890
81.07012677935431	155.0
85.06613616238259	70.0
87.09228941750824	66.0
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97.07596826910282	731.0
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102.09164895829338	68.0
109.10144147526618	1259.0
110.10411394218175	66.0
115.0867165884687	5946.0
116.07073192439965	21428.0
117.07357746828903	1211.0
118.07619864591489	83.0
121.10118263323625	112.0
126.12929128555487	96.0
127.11180341344777	1619.0
128.1183954062518	104.0
130.09102638000135	72.0
133.09703912908765	1725.0
134.09613519479956	67.0
138.09346354550541	50.0
144.13821595203595	1964.0
145.14187259296213	178.0
146.1431476003676	91.0
166.15746074930289	159.0
168.1762788914718	216.0
195.18760422967554	246.0
196.1695941984284	1534.0
197.1745715384819	261.0
213.20030221279006	50.0
242.17472690958698	1080.0
243.17565488063443	130.0
259.1993613148443	507.0
260.18157802291677	55.0
260.2131830560645	80.0
1078.1031869721523	56.0
1233.6004144827734	49.0
1249.4546997569464	50.0
1325.944467619877	52.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011121
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C8_0_BA7_01_63079.mzXML
SEQ=*..*
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SMILES=CCCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C10H21NO4S/c1-2-3-4-5-6-7-10(12)11-8-9-16(13,14)15/h2-9H2,1H3,(H,11,12)(H,13,14,15)
INCHIAUX=GQIKWWYWUPOJPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011121
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011121
SCANS=938
81.06904237311504	135.0
85.06484459569472	72.0
108.01147978273666	4730.0
109.01285778156698	121.0
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110.0088260996462	231.0
125.0461376986992	85.0
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127.02465953133839	580.0
127.11013652522603	274.0
128.01786519555503	681.0
170.15517163413494	748.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011122
PEPMASS=246.170741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C8_0_BA7_01_63079.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C12H23NO4/c1-3-4-5-6-7-8-10(15)13-11(9(2)14)12(16)17/h9,11,14H,3-8H2,1-2H3,(H,13,15)(H,16,17)
INCHIAUX=LHZLVRUEGMKPKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011122
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011122
SCANS=1064
75.0634494021316	264.0
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84.04419454634058	1531.0
102.05487934282831	9260.0
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120.06514084432399	10004.0
121.068286650179	293.0
123.08177321205424	76.0
127.11301895135529	669.0
128.11566065771248	88.0
154.15657525844478	173.0
182.15278398463025	1125.0
183.1615871819943	85.0
184.13053740888523	125.0
228.15846517736477	391.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011123
PEPMASS=244.191379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=28.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C8_0_BA7_01_63079.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)
INCHIAUX=SZUMGHGZFKDFPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011123
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011123
SCANS=1274
79.05575650502989	59.0
81.06889320286055	268.0
83.08619613872254	194.0
84.04469142345489	119.0
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86.10290817219348	81.0
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100.07604976614846	5717.0
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118.08637318318188	5544.0
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127.11176405237352	1397.0
128.1159204240415	87.0
163.03298058065343	69.0
244.1942709550627	86.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011124
PEPMASS=324.178594
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C8_0_BA7_01_63079.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=L-DOPA-C8:0 [M+H]+
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SMILES=CCCCCCCC(NC(C(O)=O)CC1=CC(O)=C(O)C=C1)=O
INCHI=InChI=1S/C17H25NO5/c1-2-3-4-5-6-7-16(21)18-13(17(22)23)10-12-8-9-14(19)15(20)11-12/h8-9,11,13,19-20H,2-7,10H2,1H3,(H,18,21)(H,22,23)
INCHIAUX=MZCHSNGXJBSXAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011124
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011124
SCANS=1334
119.0516493468677	106.0
119.08962207842534	93.0
123.08147124476801	86.0
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137.06043027844416	390.0
179.06619812261002	96.0
235.13511187233993	97.0
324.17623501488976	205.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011125
PEPMASS=264.160445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C8_0_BA7_01_63079.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCC(NC1=CC=C(C(O)=O)C=C1)=O
INCHI=InChI=1S/C15H21NO3/c1-2-3-4-5-6-7-14(17)16-13-10-8-12(9-11-13)15(18)19/h8-11H,2-7H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=HCHZQSBSCGUKAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011125
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011125
SCANS=1198
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103.05474283901539	176.0
120.08132548624769	1818.0
121.0651193565828	811.0
121.08641973204368	157.0
166.08662293890208	280.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011126
PEPMASS=280.191605
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C8_0_BA7_01_63079.mzXML
SEQ=*..*
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NAME=dopamine-C8:0 [M+H]+
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SMILES=CCCCCCCC(NCCC1=CC(O)=C(O)C=C1)=O
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INCHIAUX=MGRVMTGNRVNIEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011126
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011126
SCANS=1229
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291.16896645345446	76.0
298.1334293852302	535.0
316.14494890464755	211.0
876.7696888158657	116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011127
PEPMASS=287.213271
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C8_0_BA7_01_63079.mzXML
SEQ=*..*
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PI=Dorrestein
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SMILES=CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21)
INCHIAUX=VVGFXNYHWJFNJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011127
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011127
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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336.2469860901734	81.0
END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=ESI-qTof
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END IONS

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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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INCHIAUX=PNOPPKWUFKUHSX-UHFFFAOYSA-N
PUBMED=N/A
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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INCHIAUX=KSOVUNXWDVTTAP-UHFFFAOYSA-N
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BEGIN IONS
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END IONS

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COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=ESI-qTof
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INCHIAUX=WKHRRBLLYDJXAL-UHFFFAOYSA-N
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010010767
PEPMASS=342.300845
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=ESI-qTof
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C16:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=CCCCCCCCCCCCCCCC(NCCCC(O)=O)=O
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INCHIAUX=YLKMEQOADSECIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010767
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010767
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010010790
PEPMASS=422.338667
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C18_0_BB6_01_63092.mzXML
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
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PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010790
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010790
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011247
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PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011248
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011256
PEPMASS=430.335782
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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494.38353103287835	1341.0
495.3806318515417	142.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011289
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011290
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451.22223847673956	95.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011291
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COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C20_0_BB8_01_63095.mzXML
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SMILES=CCCCCCCCCCCCCCCCCCCC(NCCCC(O)=O)=O
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INCHIAUX=OUKRVCUJLIEVJQ-UHFFFAOYSA-N
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SCANS=2042
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1457.5364299897415	72.0
END IONS

BEGIN IONS
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
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INCHIAUX=JNMYQLYYNCVXJM-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011292
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END IONS

BEGIN IONS
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COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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INCHIAUX=FFBBPWXYVXRESB-UHFFFAOYSA-N
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USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011293
SCANS=1958
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END IONS

BEGIN IONS
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INCHIAUX=PPESCSUZPGVFBH-UHFFFAOYSA-N
PUBMED=N/A
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END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
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INCHIAUX=DMVNRBDGDLVVPQ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010010815
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010815
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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268.19217101270806	2244.0
269.19200111083495	399.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010010835
PEPMASS=327.244191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C11_1_BC2_01_63101.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=C
INCHI=InChI=1S/C21H30N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h2,10-13,17,23H,1,3-9,14-16H2,(H,22,24)
INCHIAUX=QHLWIEHZTPJZFL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010835
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010835
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011401
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=ESI-qTof
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCCC=C
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PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011401
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011401
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180.17879414608805	81.0
181.15912345777613	85.0
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130.0504148871284	660.0
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335.1478258801952	115.0
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SPECTRUMID=CCMSLIB00010011412
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BEGIN IONS
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385.24957069299006	97.0
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BEGIN IONS
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INCHIAUX=GIBJNGPXLZPUCZ-UHFFFAOYSA-N
PUBMED=N/A
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END IONS

BEGIN IONS
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INCHIAUX=KUWQSHRFXDXJPJ-UHFFFAOYSA-N
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342.26776438319354	72.0
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BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=ESI-qTof
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INCHIAUX=MTQYOVXFEYREBF-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011420
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BEGIN IONS
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COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=ESI-qTof
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INCHIAUX=FCAVSASQOOTNDN-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011421
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294.24251121514186	87.0
END IONS

BEGIN IONS
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COLLISION_ENERGY=29.0
SOURCE_INSTRUMENT=ESI-qTof
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SEQ=*..*
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INCHIAUX=WBPQAZOTRLKUMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010011422
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252.23233089021917	301.0
END IONS

BEGIN IONS
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SOURCE_INSTRUMENT=ESI-qTof
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INCHI=InChI=1S/C19H39N3O/c1-2-3-4-5-6-7-8-9-10-14-19(23)22-18-12-11-16-21-17-13-15-20/h2,21H,1,3-18,20H2,(H,22,23)
INCHIAUX=OBPKIAZDCWGYKL-UHFFFAOYSA-N
PUBMED=N/A
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SOURCE_INSTRUMENT=ESI-qTof
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INCHIAUX=LDMOIRAJANMETR-UHFFFAOYSA-N
PUBMED=N/A
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INCHIAUX=GUWHJKRPNWJGMV-UHFFFAOYSA-N
PUBMED=N/A
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011439
PEPMASS=348.251546
CHARGE=1
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=31.0
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INCHIAUX=RTZPLTZTCYPNRS-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011440
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010010849
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010010850
PEPMASS=383.30209
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C14_1_BC5_01_63104.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C14:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NC(C(O)=O)CCCNC(N)=N)CCCCCCCC=CCCCC
INCHI=InChI=1S/C20H38N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(25)24-17(19(26)27)14-13-16-23-20(21)22/h5-6,17H,2-4,7-16H2,1H3,(H,24,25)(H,26,27)(H4,21,22,23)
INCHIAUX=QPAQIFJRIMNABT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010850
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010850
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END IONS

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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011452
PEPMASS=320.27091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C14_1_BC5_01_63104.mzXML
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C14:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCC=CCCCC
INCHI=InChI=1S/C19H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)22-15-14-18-20-16-17-21-18/h5-6,16-17H,2-4,7-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=ZZTCBWSNGKFSTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011452
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011452
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010010868
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342.2614427267273	108.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010010877
PEPMASS=310.310901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=ESI-qTof
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amyl amine-C15:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCCC)CCCCCCCCC=CCCCC
INCHI=InChI=1S/C20H39NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-20(22)21-19-17-6-4-2/h8-9H,3-7,10-19H2,1-2H3,(H,21,22)
INCHIAUX=SSUJPUAPKUHDTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010877
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010877
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011455
PEPMASS=312.253607
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C15_1_BC6_01_63105.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C15:1 [M+H]+
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010010887
PEPMASS=368.316613
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C16_1_BC7_01_63107.mzXML
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C16:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NC(CC(C)C)C(O)=O)CCCCCCCC=CCCCCCC
INCHI=InChI=1S/C22H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19(2)3/h9-10,19-20H,4-8,11-18H2,1-3H3,(H,23,24)(H,25,26)
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1491.5892514811485	51.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010010898
PEPMASS=397.322101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C16_1_BC7_01_63107.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C16:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCCCC
INCHI=InChI=1S/C26H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-26(29)27-21-20-23-22-28-25-18-16-15-17-24(23)25/h7-8,15-18,22,28H,2-6,9-14,19-21H2,1H3,(H,27,29)
INCHIAUX=RIYWULUDEHOTOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010898
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010898
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BEGIN IONS
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C16:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCCNCCCN)CCCCCCCC=CCCCCCC
INCHI=InChI=1S/C23H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-16-15-20-25-21-17-19-24/h7-8,25H,2-6,9-22,24H2,1H3,(H,26,27)
INCHIAUX=DOCRRDSQSVMONN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010900
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010900
SCANS=1220
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382.3801104962844	11775.0
383.24237335471844	79.0
383.3827614165956	4014.0
384.38926039648703	498.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010010901
PEPMASS=324.32719
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=30.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C16_1_BC7_01_63107.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amyl amine-C16:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCCC)CCCCCCCC=CCCCCCC
INCHI=InChI=1S/C21H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h10-11H,3-9,12-20H2,1-2H3,(H,22,23)
INCHIAUX=OXAJJJGPYNZWOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010901
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010901
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011487
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SPECTRUMID=CCMSLIB00010011487
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011488
PEPMASS=362.318138
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C17_1_BC8_01_63108.mzXML
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C17:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCCC=CCCCCCC
INCHI=InChI=1S/C22H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(26)25-18-17-21-23-19-20-24-21/h7-8,19-20H,2-6,9-18H2,1H3,(H,23,24)(H,25,26)
INCHIAUX=SLWIARAWSFUPOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011488
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011488
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011511
SCANS=1810
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011512
PEPMASS=421.321927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C18_3_BC11_01_63111.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C18:3 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCC1=CNC2=C1C=CC=C2)CCCCC=CCC=CCC=CCCCCC
INCHI=InChI=1S/C28H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h6-7,9-10,12-13,17-20,24,30H,2-5,8,11,14-16,21-23H2,1H3,(H,29,31)
INCHIAUX=ULUMAZZUMCAJPY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011512
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011512
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011513
PEPMASS=372.302545
CHARGE=1
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C18:3 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCC1=NC=CN1)CCCCC=CCC=CCC=CCCCCC
INCHI=InChI=1S/C23H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)26-19-18-22-24-20-21-25-22/h6-7,9-10,12-13,20-21H,2-5,8,11,14-19H2,1H3,(H,24,25)(H,26,27)
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SPECTRUMID=CCMSLIB00010011513
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011514
PEPMASS=349.321901
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C18_3_BC11_01_63111.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C18:3 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCCN)CCCCC=CCC=CCC=CCCCCC
INCHI=InChI=1S/C22H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-21-18-17-20-23/h6-7,9-10,12-13H,2-5,8,11,14-21,23H2,1H3,(H,24,25)
INCHIAUX=UILQAWQOBLDBAT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011514
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011514
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010010979
PEPMASS=453.380866
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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NAME=Arg-C19:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NC(C(O)=O)CCCNC(N)=N)CCCCCCCCC=CCCCCCCCC
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PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010979
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011537
PEPMASS=439.369144
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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END IONS

BEGIN IONS
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END IONS

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END IONS

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439.19830011742505	84.0
440.21203049102985	1019.0
441.2258494320566	342.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00010011571
PEPMASS=364.358198
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=31.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C19_2_BD2_01_63114.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amyl amine-C19:2 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCCC)CCCCCCCCC=CCC=CCCCCC
INCHI=InChI=1S/C24H45NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-24(26)25-23-21-6-4-2/h9-10,12-13H,3-8,11,14-23H2,1-2H3,(H,25,26)
INCHIAUX=ZIKJAFRJHQXWTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011571
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011571
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010010987
PEPMASS=380.38938
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C20_1_BD3_01_63115.mzXML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amyl amine-C20:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCCC)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C25H49NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(27)26-24-22-6-4-2/h12-13H,3-11,14-24H2,1-2H3,(H,26,27)
INCHIAUX=OLSJDMXJSHWAGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010010987
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010010987
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011595
PEPMASS=381.384598
CHARGE=1
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COLLISION_ENERGY=32.0
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C20:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCCN)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C24H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(27)26-23-20-19-22-25/h9-10H,2-8,11-23,25H2,1H3,(H,26,27)
INCHIAUX=ULUHPFHHONAPIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011595
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011595
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011616
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010010992
PEPMASS=463.364674
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011634
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011635
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011640
PEPMASS=392.316541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C20:3 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCC(O)=O)CCCCCCC=CCC=CCC=CCCCCC
INCHI=InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13H,2-5,8,11,14-22H2,1H3,(H,25,26)(H,27,28)
INCHIAUX=OFDGGTFIZNTEHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011640
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011640
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011641
PEPMASS=400.333322
CHARGE=1
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COLLISION_ENERGY=32.0
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C20:3 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCC1=NC=CN1)CCCCCCC=CCC=CCC=CCCCCC
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PUBMED=N/A
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LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011641
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011641
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011004
PEPMASS=433.34322
CHARGE=1
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NAME=Lys-C20:4 [M+H]+
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011014
PEPMASS=398.31776
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C20:4 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCC1=NC=CN1)CCCC=CCC=CCC=CCC=CCCCCC
INCHI=InChI=1S/C25H39N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h6-7,9-10,12-13,15-16,22-23H,2-5,8,11,14,17-21H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=SYTRBIIQHCFBED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011014
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011014
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011015
PEPMASS=432.396315
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C20_4_BD6_01_63118.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C20:4 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCCNCCCN)CCCC=CCC=CCC=CCC=CCCCCC
INCHI=InChI=1S/C27H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-27(31)30-26-20-19-24-29-25-21-23-28/h6-7,9-10,12-13,15-16,29H,2-5,8,11,14,17-26,28H2,1H3,(H,30,31)
INCHIAUX=QQEWJCHMLRVHOK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011015
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011015
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011016
PEPMASS=459.333898
CHARGE=1
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COLLISION_ENERGY=33.0
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NAME=Arg-C20:5 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NC(C(O)=O)CCCNC(N)=N)CCCC=CCC=CCC=CCC=CCC=CCC
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SPECTRUMID=CCMSLIB00010011016
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011022
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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438.23166890122917	369.0
439.232123396954	165.0
END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011673
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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DATACOLLECTOR=Emily Gentry
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PUBMED=N/A
SUBMITUSER=Jzemlin
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SPECTRUMID=CCMSLIB00010011029
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011030
PEPMASS=408.421469
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
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NAME=amyl amine-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCCC)CCCCCCCCCCCC=CCCCCCCCC
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LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011030
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011700
PEPMASS=432.396095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C22_1_BD8_01_63121.mzXML
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C27H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(31)30-23-22-26-28-24-25-29-26/h9-10,24-25H,2-8,11-23H2,1H3,(H,28,29)(H,30,31)
INCHIAUX=KTYHLJHUSAKPMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011700
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011700
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011032
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
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SPECTRUMID=CCMSLIB00010011032
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011033
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011033
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011033
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011778
PEPMASS=418.332566
CHARGE=1
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NAME=GABA-C22:4 [M+H]+
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DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCC(O)=O)CCCCCC=CCC=CCC=CCC=CCCCCC
INCHI=InChI=1S/C26H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-24H2,1H3,(H,27,28)(H,29,30)
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SPECTRUMID=CCMSLIB00010011778
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011038
PEPMASS=487.364511
CHARGE=1
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COLLISION_ENERGY=34.0
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C22:5 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NC(C(O)=O)CCCNC(N)=N)CCCCCC=CCC=CCC=CCC=CCC=CCC
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LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011038
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011042
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NAME=Lys-C22:5 [M+H]+
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SPECTRUMID=CCMSLIB00010011042
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011045
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011045
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011046
PEPMASS=494.32733
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C22_5_BE1_01_63126.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C22:5 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NC(C(O)=O)CC1=CC=C(O)C=C1)CCCCCC=CCC=CCC=CCC=CCC=CCC
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INCHIAUX=TVLAZBUVIJEOCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011046
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011046
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011791
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SPECTRUMID=CCMSLIB00010011791
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011792
PEPMASS=418.295927
CHARGE=1
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COLLISION_ENERGY=32.0
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011801
PEPMASS=401.353403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C22_5_BE1_01_63126.mzXML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C22:5 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCCN)CCCCCC=CCC=CCC=CCC=CCC=CCC
INCHI=InChI=1S/C26H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(29)28-25-22-21-24-27/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-25,27H2,1H3,(H,28,29)
INCHIAUX=QNBPNJUPTHDKCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011801
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011801
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011047
PEPMASS=485.349322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C22_6_BE2_01_63127.mzXML
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C22:6 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NC(C(O)=O)CCCNC(N)=N)CCC=CCC=CCC=CCC=CCC=CCC=CCC
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INCHIAUX=XAZNYOKLCQXNOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011047
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011047
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011048
PEPMASS=457.306404
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
SOURCE_INSTRUMENT=ESI-qTof
FILENAME=d99313dbcacf440caf92b3fa3b078968/amidation_C22_6_BE2_01_63127.mzXML
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C22:6 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NC(C(O)=O)CCC(N)=O)CCC=CCC=CCC=CCC=CCC=CCC=CCC
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INCHIAUX=WBPJNGNLQDHVDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=Jzemlin
LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011048
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011048
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011052
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011057
PEPMASS=471.337656
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=34.0
SOURCE_INSTRUMENT=ESI-qTof
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C22:6 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011811
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BEGIN IONS
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END IONS

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END IONS

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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011819
PEPMASS=422.317922
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C22:6 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCC1=NC=CN1)CCC=CCC=CCC=CCC=CCC=CCC=CCC
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00010011819
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011819
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011820
PEPMASS=399.337514
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
SOURCE_INSTRUMENT=ESI-qTof
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C22:6 [M+H]+
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DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCCN)CCC=CCC=CCC=CCC=CCC=CCC=CCC
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SPECTRUMID=CCMSLIB00010011820
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00010011820
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011058
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DATACOLLECTOR=Emily Gentry
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011729
PEPMASS=407.400255
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=32.0
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C22:2 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCCCN)CCCCCCCCCCCC=CCC=CCCCCC
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SPECTRUMID=CCMSLIB00010011729
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011847
PEPMASS=438.394813
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=33.0
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NAME=GABA-C23:1 [M+H]+
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011848
PEPMASS=446.411755
CHARGE=1
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COLLISION_ENERGY=33.0
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C23:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Emily Gentry
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCCCCCCC=CCCCCCCCC
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LIBRARYQUALITY=2
SPECTRUMID=CCMSLIB00010011848
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00010011850
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C4:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C9H17NO3S/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
INCHIAUX=NZIOTNYOYJRBSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434722
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434722
SCANS=807
50.779048919677734	1281.2843017578125
53.002681732177734	7554.58544921875
54.28135681152344	1552.31396484375
55.018310546875	4462.416015625
56.0499267578125	635656.1875
56.318626403808594	1483.7169189453125
57.03388595581055	3833.172119140625
61.011016845703125	224270.4375
70.06546783447266	2789.135986328125
71.04937744140625	204866.625
74.02396392822266	14299.599609375
74.06023406982422	31489.908203125
75.0264663696289	3851.927734375
84.0448226928711	2348.38720703125
84.0808334350586	2631.60400390625
85.02851867675781	8850.77734375
87.02626037597656	30552.18359375
89.98300170898438	1866.101318359375
90.08233642578125	1828.1011962890625
94.89881896972656	1864.9876708984375
95.98993682861328	1787.436767578125
96.08064270019531	36746.26953125
98.69303894042969	1698.878173828125
100.30838775634766	1586.5750732421875
102.05487060546875	134694.6875
102.9462661743164	1550.625
104.05272674560547	1026367.0625
105.00070190429688	2245.517822265625
105.03668212890625	5219.5078125
126.0911865234375	234725.59375
133.0316162109375	590394.75
150.05819702148438	265594.65625
158.43728637695312	1552.4329833984375
172.09661865234375	131523.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434723
PEPMASS=202.089388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C4:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C9H17NO3S/c1-3-4-8(11)10-7(9(12)13)5-6-14-2/h7H,3-6H2,1-2H3,(H,10,11)(H,12,13)
INCHIAUX=NZIOTNYOYJRBSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434723
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434723
SCANS=1046
56.04993438720703	4113812.5
61.011024475097656	1896887.25
70.0653305053711	23388.640625
71.04937744140625	419272.5625
71.06878662109375	9569.06640625
83.83260345458984	7588.4716796875
86.09638977050781	145389.6875
87.02625274658203	18072.427734375
104.0527572631836	3953167.5
113.59542846679688	6774.71630859375
121.59149169921875	6939.44482421875
126.09107971191406	10988.9140625
132.10150146484375	16897.2421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434724
PEPMASS=236.127974
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C4:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17)
INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434724
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434724
SCANS=1138
53.00272750854492	8591.9150390625
55.01822280883789	6789.33203125
56.04983139038086	10668.220703125
58.123291015625	5276.91259765625
71.04937744140625	640865.875
72.04476928710938	14771.943359375
72.05284118652344	8004.21875
73.04774475097656	5816.58447265625
77.03871154785156	12504.0009765625
79.05443572998047	19426.666015625
88.0755386352539	9439.53125
91.05390167236328	41284.47265625
91.8597412109375	7489.10888671875
93.06985473632812	57682.0546875
95.0490951538086	14553.6240234375
96.80835723876953	5913.58056640625
100.07551574707031	10130.708984375
101.07875061035156	9078.5888671875
103.05408477783203	314278.1875
106.04844665527344	17258.798828125
106.06436157226562	7375.0009765625
107.04899597167969	153403.703125
107.06839752197266	8293.6298828125
120.08062744140625	14773823.0
121.06465911865234	11366.60546875
130.0646209716797	39588.125
131.0489501953125	442336.09375
131.06817626953125	68653.546875
136.58668518066406	6987.75830078125
137.07872009277344	8479.6982421875
142.0861053466797	7972.1162109375
143.0895233154297	9571.861328125
148.0752410888672	43905.6015625
149.04766845703125	7236.99951171875
149.05967712402344	190637.0
149.07810974121094	69608.609375
166.0860595703125	822389.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434725
PEPMASS=218.117541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C4:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17)
INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434725
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434725
SCANS=1638
53.00276565551758	5261.26513671875
59.10102081298828	3330.766845703125
63.77552795410156	3211.26611328125
65.03846740722656	3590.0146484375
65.80164337158203	3483.39990234375
71.04939270019531	214799.578125
73.93858337402344	3866.93701171875
77.0384521484375	7789.43115234375
86.09640502929688	15621.74609375
87.0996322631836	6252.4287109375
91.05389404296875	19051.533203125
93.06985473632812	54548.03125
95.04917907714844	15251.7392578125
103.05413055419922	143485.71875
118.06477355957031	5771.3955078125
120.08065032958984	7474401.0
122.15384674072266	3620.42919921875
127.47553253173828	4393.060546875
130.06466674804688	11778.0859375
131.04930114746094	11722.01953125
148.075439453125	7643.025390625
183.2125701904297	4003.14013671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434726
PEPMASS=253.1522
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C4:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C13H17NO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11H,2,6,9H2,1H3,(H,14,15)(H,16,17)
INCHIAUX=POWFRKKVHBUFNI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434726
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434726
SCANS=412
51.13994598388672	961.6390380859375
51.381587982177734	1065.8551025390625
57.848365783691406	1120.005859375
61.077510833740234	1191.4312744140625
84.37883758544922	1325.009033203125
94.70845031738281	1156.9384765625
109.63697814941406	1323.186767578125
116.21276092529297	1152.2216796875
118.5290298461914	1301.764404296875
122.41715240478516	1316.476318359375
123.0010757446289	1303.32958984375
170.15579223632812	1302.216064453125
219.7728271484375	1364.6533203125
253.15248107910156	2794.598876953125
266.6448059082031	1289.8333740234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434727
PEPMASS=275.138875
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C4:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C15H18N2O3/c1-2-5-14(18)17-13(15(19)20)8-10-9-16-12-7-4-3-6-11(10)12/h3-4,6-7,9,13,16H,2,5,8H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=WWXDRBYADDOKQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434727
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434727
SCANS=1161
71.04940032958984	659717.3125
74.02379608154297	30645.80078125
75.24507904052734	7936.0009765625
82.00521087646484	8233.7607421875
88.03926849365234	22518.00390625
88.07559204101562	32518.349609375
89.03810119628906	7773.763671875
91.05430603027344	28233.806640625
108.44558715820312	8899.73828125
108.45269012451172	7657.93701171875
109.28450775146484	7959.63818359375
115.05398559570312	76277.3984375
115.83966827392578	9598.154296875
117.05687713623047	59676.64453125
117.06965637207031	35539.81640625
118.06494903564453	668057.5625
125.94502258300781	17129.73046875
128.0707244873047	12863.470703125
130.06500244140625	1370680.75
132.08062744140625	1563556.0
142.06492614746094	244101.703125
142.0760498046875	12358.51953125
143.07252502441406	83648.9921875
144.0440216064453	59219.48046875
144.0806884765625	1148396.625
146.0598907470703	6887291.5
158.08383178710938	24301.205078125
159.0915985107422	6190736.5
160.07554626464844	256023.109375
169.075927734375	164536.734375
170.05987548828125	1024935.875
171.39962768554688	9924.09765625
171.412841796875	16731.134765625
184.11203002929688	41095.1796875
187.0864715576172	123153.2109375
188.07041931152344	7943898.0
205.096435546875	49848.43359375
207.28494262695312	18419.662109375
211.12261962890625	47551.21484375
212.10653686523438	30750.787109375
229.13339233398438	59540.1015625
251.20458984375	10261.4287109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434728
PEPMASS=292.16748
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C4:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C15H18N2O3/c1-2-5-14(18)17-13(15(19)20)8-10-9-16-12-7-4-3-6-11(10)12/h3-4,6-7,9,13,16H,2,5,8H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=WWXDRBYADDOKQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434728
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434728
SCANS=3168
53.00274658203125	6927.41259765625
53.64650344848633	1572.0770263671875
55.05469512939453	354871.25
56.05002212524414	2641.120849609375
60.787078857421875	1714.446533203125
63.00001907348633	5519.8603515625
69.07000732421875	10023.6318359375
71.04937744140625	199807.515625
73.06491088867188	2591.7177734375
74.09642028808594	3384.0732421875
86.09645080566406	4960452.5
91.03083801269531	839532.625
97.06509399414062	5482.27685546875
115.07524871826172	5046.5244140625
132.10189819335938	40845.34375
156.13807678222656	35662.1796875
176.11978149414062	12550.5302734375
222.1256103515625	34062.19921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434729
PEPMASS=252.122927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C4:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C13H17NO4/c1-2-3-12(16)14-11(13(17)18)8-9-4-6-10(15)7-5-9/h4-7,11,15H,2-3,8H2,1H3,(H,14,16)(H,17,18)
INCHIAUX=VURXKSHTHQFAQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434729
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434729
SCANS=766
53.00267791748047	4892.31591796875
55.01837921142578	2079.516357421875
55.054649353027344	9137.7939453125
56.04986572265625	6033.853515625
58.831886291503906	1780.698486328125
65.03862762451172	1743.4649658203125
70.06526947021484	2394.196533203125
71.04936218261719	53069.30859375
84.0445327758789	19007.388671875
91.03080749511719	15851.4541015625
91.05412292480469	62191.7578125
95.04920196533203	11166.6943359375
98.06006622314453	17238.654296875
103.05401611328125	2931.978271484375
107.04901885986328	2649.45947265625
107.94036865234375	1729.316162109375
109.0646743774414	2196.4970703125
116.07035064697266	6656.9775390625
118.06505584716797	2319.06005859375
119.0490493774414	158652.765625
121.06449890136719	4411.8779296875
123.0439224243164	189731.375
136.0756072998047	990766.9375
137.05984497070312	3067.962158203125
147.04385375976562	116800.28125
165.05453491210938	298080.46875
182.0808868408203	34177.7734375
206.0954132080078	1755.402587890625
267.1696472167969	1872.4736328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434730
PEPMASS=234.112328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C4:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C13H17NO4/c1-2-3-12(16)14-11(13(17)18)8-9-4-6-10(15)7-5-9/h4-7,11,15H,2-3,8H2,1H3,(H,14,16)(H,17,18)
INCHIAUX=VURXKSHTHQFAQS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434730
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434730
SCANS=958
53.00261306762695	2593.755859375
55.01813507080078	1816.6146240234375
64.8229751586914	1394.630126953125
65.03904724121094	1562.6959228515625
67.14851379394531	1194.163818359375
71.04936981201172	69628.5234375
84.95996856689453	1979.4571533203125
85.43327331542969	1785.18359375
87.40343475341797	2028.3525390625
87.99179077148438	1528.9078369140625
91.05413818359375	229109.203125
107.0490493774414	9466.4228515625
108.08045959472656	1811.40478515625
109.06475830078125	7540.79833984375
118.06491088867188	11092.51953125
119.04905700683594	327674.8125
122.06817626953125	1563.342041015625
136.0755615234375	2203076.25
146.05999755859375	2360.107421875
186.18536376953125	2466.83251953125
247.17771911621094	1987.6812744140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434731
PEPMASS=231.149416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C4:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C14H18N2O/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h3-4,6-7,10,16H,2,5,8-9H2,1H3,(H,15,17)
INCHIAUX=CONGMAIJMUNLHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434731
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434731
SCANS=1505
50.64242935180664	76674.15625
51.02328872680664	109691.65625
51.34837341308594	93500.671875
53.68253707885742	82640.578125
63.02314758300781	151811.546875
65.63188171386719	83694.9921875
69.03377532958984	3184559.75
70.1573486328125	100055.8671875
71.04936981201172	2586166.0
78.04612731933594	129808.0
88.07561492919922	2963510.25
91.05406188964844	536698.0
95.04923248291016	154072.5625
103.0539321899414	306510.53125
114.09136962890625	1505207.125
115.05413055419922	1440424.0
116.04907989501953	192245.765625
117.05767822265625	592668.125
117.06977081298828	7991277.5
118.0648193359375	735421.125
127.053955078125	144391.875
128.0489044189453	184445.0625
129.05613708496094	146842.09375
130.06552124023438	123663.4375
132.08058166503906	1697893.625
142.06541442871094	110097.1328125
143.0727996826172	3593355.5
144.0806121826172	374586080.0
145.06434631347656	1579968.5
146.060546875	172574.8125
155.06004333496094	800015.0625
158.06027221679688	158117.21875
161.10647583007812	210468.703125
167.07408142089844	169622.9375
168.08067321777344	164568.796875
172.07620239257812	875374.5
181.0879669189453	213357.59375
185.08229064941406	135328.890625
186.1269073486328	167109.96875
196.1122589111328	632267.75
214.1223602294922	3859999.75
234.28781127929688	117600.8828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434732
PEPMASS=483.273035
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C4:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C14H18N2O/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h3-4,6-7,10,16H,2,5,8-9H2,1H3,(H,15,17)
INCHIAUX=CONGMAIJMUNLHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434732
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434732
SCANS=1360
53.43174743652344	1604.57763671875
68.54586791992188	1571.2869873046875
73.76970672607422	1638.2476806640625
74.4813461303711	1799.1534423828125
74.6308822631836	1790.6383056640625
75.68550872802734	1707.302734375
108.74076843261719	1562.79150390625
128.2877655029297	1560.759765625
134.90240478515625	1625.630126953125
134.9427032470703	1701.39306640625
137.55206298828125	1608.0
142.550048828125	1817.4608154296875
279.1463928222656	3558.325439453125
327.595458984375	2042.73486328125
399.369140625	1961.210205078125
406.4634704589844	2291.47509765625
476.78753662109375	2129.903564453125
483.27490234375	3792.82958984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434733
PEPMASS=253.130352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C4:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C14H18N2O/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h3-4,6-7,10,16H,2,5,8-9H2,1H3,(H,15,17)
INCHIAUX=CONGMAIJMUNLHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434733
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434733
SCANS=1634
71.0494155883789	6321.79345703125
72.05261993408203	7550.54248046875
73.05340576171875	3239.411376953125
84.74266815185547	1268.8033447265625
98.81301879882812	1241.8482666015625
103.05404663085938	2036.40478515625
104.05730438232422	1670.45361328125
105.06050109863281	1434.9481201171875
116.08458709716797	1238.5164794921875
120.08065032958984	134206.75
121.06507110595703	4911.87451171875
121.08406066894531	221174.59375
122.06848907470703	6585.86669921875
122.0875015258789	70096.34375
123.07087707519531	3986.46533203125
123.09097290039062	21989.787109375
124.07305145263672	1665.354248046875
132.0525665283203	2087.894775390625
133.05523681640625	1671.59228515625
134.05738830566406	1923.167236328125
164.07847595214844	1451.714111328125
176.24566650390625	1710.0611572265625
180.1016082763672	1699.0330810546875
181.10452270507812	2716.09619140625
182.10691833496094	3920.01171875
183.11000061035156	6306.71923828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434734
PEPMASS=461.29083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C4:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C14H18N2O/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h3-4,6-7,10,16H,2,5,8-9H2,1H3,(H,15,17)
INCHIAUX=CONGMAIJMUNLHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434734
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434734
SCANS=1506
54.66925811767578	8036.33251953125
63.02305221557617	12066.0087890625
65.03868103027344	13352.0712890625
69.03372955322266	192519.1875
71.04936218261719	264581.96875
77.03870391845703	18452.9375
88.07567596435547	383234.84375
89.03865051269531	24994.73046875
90.04639434814453	12061.513671875
91.05393981933594	59729.94140625
95.04907989501953	18525.478515625
103.05390167236328	21034.64453125
114.08367156982422	16013.697265625
114.09140014648438	235499.25
115.05429077148438	121277.1328125
117.05731201171875	66692.6484375
117.06977081298828	301521.34375
118.06476593017578	64393.95703125
127.0537109375	17841.296875
128.0491180419922	27358.83203125
132.08070373535156	143235.4375
143.07302856445312	184695.765625
144.08062744140625	41149076.0
145.06394958496094	67206.625
155.05999755859375	29993.220703125
161.10714721679688	521359.5625
172.07614135742188	49686.890625
172.1123504638672	13640.302734375
181.0865478515625	12214.48046875
186.12741088867188	24039.99609375
196.11227416992188	46374.3203125
202.12249755859375	23482.728515625
214.12245178222656	1187772.375
231.14932250976562	107103.53125
281.4474792480469	11698.5810546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434735
PEPMASS=269.104929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C4:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C14H18N2O/c1-2-5-14(17)15-9-8-11-10-16-13-7-4-3-6-12(11)13/h3-4,6-7,10,16H,2,5,8-9H2,1H3,(H,15,17)
INCHIAUX=CONGMAIJMUNLHQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434735
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434735
SCANS=1545
51.11703872680664	1107.0985107421875
57.817108154296875	1069.7213134765625
70.14847564697266	1254.43994140625
74.62064361572266	1134.1602783203125
80.94818115234375	1392.9112548828125
95.27997589111328	1327.25927734375
109.03582763671875	1271.4708251953125
116.83454895019531	1211.2552490234375
128.62493896484375	1355.83837890625
264.2371520996094	1424.6170654296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434736
PEPMASS=216.207182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C4:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C11H25N3O/c1-2-6-11(15)14-10-4-3-8-13-9-5-7-12/h13H,2-10,12H2,1H3,(H,14,15)
INCHIAUX=RTGGDTWEWLNMGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434736
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434736
SCANS=181
50.468528747558594	15968.5703125
54.11384582519531	17902.052734375
55.052330017089844	16061.291015625
55.05470275878906	89270.6640625
58.06553268432617	4068409.0
66.42212677001953	16486.447265625
66.9078369140625	22388.423828125
69.31026458740234	17462.5703125
70.06523132324219	176967.53125
71.0459976196289	16553.828125
71.04932403564453	1080424.125
72.08096313476562	31725190.0
75.08634948730469	15128.3916015625
75.08777618408203	21412.935546875
75.09168243408203	141753.734375
81.77447509765625	18311.326171875
84.0807876586914	2821983.0
88.07575988769531	317156.375
90.2568359375	15470.701171875
98.09647369384766	25956.169921875
100.07556915283203	2460890.0
101.1070556640625	53713.18359375
110.0965576171875	34447.02734375
112.1119384765625	7385367.0
118.08592224121094	141502.90625
120.04387664794922	23588.84375
127.12271881103516	139281.59375
128.10678100585938	33447206.0
129.13836669921875	655653.1875
130.12229919433594	180918.34375
138.05435180664062	34751.8046875
142.1224822998047	10974949.0
145.13320922851562	540487.8125
146.1654510498047	67752.8359375
159.14891052246094	709097.0625
159.1621856689453	35440.9765625
166.0497589111328	28740.810546875
171.149169921875	326053.84375
175.43626403808594	21856.244140625
175.5245361328125	18862.6015625
181.01657104492188	20560.125
198.07493591308594	23640.0859375
198.19581604003906	78640.328125
199.1802215576172	7570977.0
216.20689392089844	2128732.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434737
PEPMASS=246.144886
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C4:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(C(O)=O)CCCNC(N)=O)=O
INCHI=InChI=1S/C10H19N3O4/c1-2-4-8(14)13-7(9(15)16)5-3-6-12-10(11)17/h7H,2-6H2,1H3,(H,13,14)(H,15,16)(H3,11,12,17)
INCHIAUX=WMUDYBJGSZFSAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434737
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434737
SCANS=422
51.39867401123047	1174.637451171875
53.002655029296875	6393.93994140625
56.912200927734375	1342.3612060546875
60.41731262207031	1467.9813232421875
68.04986572265625	1943.1688232421875
70.0654067993164	511980.375
71.04940032958984	219749.0
73.56025695800781	1519.7471923828125
82.69756317138672	1426.2275390625
84.044677734375	1987.1773681640625
86.06011199951172	11501.8212890625
87.09174346923828	2260.265625
88.07562255859375	26564.255859375
96.04411315917969	3607.042724609375
97.07594299316406	12814.712890625
98.06005859375	2667.251220703125
107.89122772216797	1537.41455078125
110.07099914550781	3879.519775390625
111.01387786865234	1449.0362548828125
113.07081604003906	503786.84375
114.05487060546875	181229.359375
115.08649444580078	148359.53125
116.07054901123047	29410.611328125
118.36660766601562	1532.737548828125
131.08181762695312	2853.570068359375
141.0660858154297	16097.9931640625
142.04977416992188	10045.3212890625
153.66500854492188	1547.4744873046875
159.07635498046875	470493.0
210.55787658691406	1432.2646484375
211.10720825195312	2773.77880859375
225.48419189453125	1661.4615478515625
229.11956787109375	1897.621826171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434738
PEPMASS=226.118686
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C4:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C10H15N3O3/c1-2-3-9(14)13-7(10(15)16)6-8-11-4-5-12-8/h4-5,7H,2-3,6H2,1H3,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=FUKPDBRVAJVMSL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434738
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434738
SCANS=246
54.03427505493164	26509.51953125
56.0499382019043	70373.6015625
60.69602966308594	14935.2919921875
68.04969787597656	34001.65234375
71.04936981201172	1104629.5
81.044921875	67056.8671875
81.77183532714844	18456.888671875
82.05264282226562	123045.109375
83.0553970336914	38610.59765625
83.06043243408203	901802.1875
93.04463958740234	635570.25
95.06025695800781	2156242.25
104.9572525024414	15513.462890625
110.07112121582031	42003388.0
111.05500793457031	65789.84375
112.08668518066406	205483.453125
138.06590270996094	67533.234375
139.050048828125	64004.0
156.07662963867188	12615328.0
162.10263061523438	24702.43359375
180.11289978027344	867708.3125
208.10679626464844	39439.4921875
216.17776489257812	16657.716796875
226.1183319091797	61081.45703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434739
PEPMASS=217.154744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C4:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C10H20N2O3/c1-2-5-9(13)12-8(10(14)15)6-3-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=VAWJDJJVJBQDHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434739
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434739
SCANS=294
55.054527282714844	12555.68359375
56.04988098144531	163020.625
67.05448150634766	37762.0234375
69.6639404296875	11960.8359375
70.06175231933594	20045.861328125
70.06532287597656	248218.625
71.04938507080078	1517304.5
74.02363586425781	16305.548828125
84.08079528808594	36400436.0
85.0647201538086	43721.23828125
88.03894805908203	24245.171875
88.07582092285156	35970.61328125
97.07598876953125	25727.888671875
98.05962371826172	26054.314453125
101.10677337646484	61753.69921875
102.09175109863281	63684.7265625
112.07557678222656	191633.15625
113.06002807617188	23140.763671875
115.08646392822266	130283.7578125
129.10208129882812	473183.25
130.08612060546875	5084709.0
147.11265563964844	762609.125
154.12246704101562	2800385.5
171.1499481201172	22850.5546875
199.14431762695312	15112.2578125
217.1543426513672	54823.328125
239.3480682373047	12248.2578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434740
PEPMASS=239.138855
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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INCHIAUX=VAWJDJJVJBQDHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434740
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434740
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233.58815002441406	1604.62255859375
235.04849243164062	1315.204833984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434741
PEPMASS=203.139008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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DATACOLLECTOR=Ipsita
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INCHIAUX=BHHAYEAXLSSRHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434741
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434741
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186.11207580566406	89226.859375
203.1385955810547	79654.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434742
PEPMASS=225.121017
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C4:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCC(NC(CCCN)C(O)=O)=O
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INCHIAUX=BHHAYEAXLSSRHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434742
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434742
SCANS=255
52.05961227416992	972.4541015625
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225.12071228027344	19365.279296875
234.0338134765625	1271.7835693359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434743
PEPMASS=210.109897
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
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PI=Dorrestein
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SMILES=CCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C9H17NO3/c1-4-5-7(11)10-8(6(2)3)9(12)13/h6,8H,4-5H2,1-3H3,(H,10,11)(H,12,13)
INCHIAUX=XFBGKIUQJKBFIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434743
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434743
SCANS=763
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210.10983276367188	65340.16796875
210.12942504882812	4435.37451171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434744
PEPMASS=375.24889
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=XFBGKIUQJKBFIO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434744
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434744
SCANS=765
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265.15277099609375	2182.74267578125
376.8354797363281	2230.72998046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434745
PEPMASS=363.250439
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=HENHNEUOKRECMW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434745
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434745
SCANS=279
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434746
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A1_54_C4_0.mzML
SEQ=*..*
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INCHIAUX=GBMMXMKRSKIBGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434746
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434746
SCANS=717
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434747
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INCHIAUX=GBMMXMKRSKIBGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434747
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434747
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434748
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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INCHIAUX=IUUPGXXCQLFGFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434748
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434748
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241.16554260253906	27572.056640625
242.14956665039062	373058.46875
259.17633056640625	370550.3125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434749
PEPMASS=281.157449
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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INCHIAUX=IUUPGXXCQLFGFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434749
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434749
SCANS=1223
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197.1000213623047	91107.0546875
212.51332092285156	4741.2255859375
225.1345672607422	5145.88623046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434750
PEPMASS=232.118011
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C5:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C10H17NO5/c1-2-3-4-8(12)11-7(10(15)16)5-6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=KKCFDSWTTVKCMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434750
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434750
SCANS=689
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148.07882690429688	86830.4765625
149.0640411376953	14006.1181640625
187.1158447265625	8292.6533203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434751
PEPMASS=214.107276
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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INCHIAUX=KKCFDSWTTVKCMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434751
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434751
SCANS=694
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130.0858917236328	6122.4677734375
142.1225128173828	8008.244140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434752
PEPMASS=240.134478
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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INCHIAUX=OEXALPLWOVBTAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434752
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434752
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194.12841796875	667588.0625
240.13380432128906	77451.78125
246.47055053710938	20904.69140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434753
PEPMASS=501.24301
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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INCHIAUX=OEXALPLWOVBTAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434753
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434753
SCANS=343
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417.8103942871094	2156.947998046875
490.6697692871094	2126.619873046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434754
PEPMASS=262.116014
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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INCHIAUX=OEXALPLWOVBTAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434754
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434754
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276.7995300292969	1518.11328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434755
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FRAGMENTATION_METHOD=N/A
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434755
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434755
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216.06622314453125	9887.0439453125
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244.90113830566406	11929.50390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434756
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
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INCHIAUX=QJVATVNUTAKZJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434756
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434756
SCANS=622
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169.0969696044922	40631.5078125
197.858642578125	1795.8763427734375
208.13104248046875	2552.9951171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434757
PEPMASS=234.115865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C5:0 [M+H]+
PI=Dorrestein
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INCHI=InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
INCHIAUX=BXHXAMZDCPRECC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434757
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434757
SCANS=997
55.018165588378906	12355.3369140625
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105.03687286376953	74068.7265625
110.09627532958984	386120.96875
133.03158569335938	7116554.5
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186.11224365234375	1143977.5
203.2321014404297	10499.3798828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434758
PEPMASS=216.105224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHI=InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
INCHIAUX=BXHXAMZDCPRECC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434758
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434758
SCANS=1415
56.04991912841797	1021998.5625
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132.1017608642578	49382.9453125
133.03143310546875	5401.50439453125
153.7030029296875	2671.193359375
173.8912353515625	2800.489013671875
230.31985473632812	2382.52294921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434759
PEPMASS=256.097655
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C5:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C10H19NO3S/c1-3-4-5-9(12)11-8(10(13)14)6-7-15-2/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
INCHIAUX=BXHXAMZDCPRECC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434759
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434759
SCANS=1013
51.479164123535156	964.1499633789062
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57.07029342651367	1746.463623046875
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171.05703735351562	1483.2489013671875
176.93821716308594	5228.4970703125
194.94798278808594	3233.094970703125
256.26422119140625	1836.172119140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434760
PEPMASS=250.143608
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C5:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=YXQLJEQFZUMUPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434760
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434760
SCANS=1492
51.023433685302734	23761.00390625
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66.30484771728516	19603.66015625
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115.77190399169922	25762.923828125
118.06468963623047	42302.34765625
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148.07501220703125	33795.11328125
149.0594940185547	819817.375
166.08599853515625	3864685.5
219.39576721191406	25681.87109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434761
PEPMASS=272.125455
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C5:0 [M+Na]+
PI=Dorrestein
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INCHI=InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=YXQLJEQFZUMUPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434761
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434761
SCANS=1493
57.070308685302734	9413.7470703125
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188.06861877441406	5699.2734375
188.08938598632812	4678.625
226.14268493652344	1949.2861328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434762
PEPMASS=267.172202
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C5:0 [M+NH3+H]+
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INCHI=InChI=1S/C14H19NO3/c1-2-3-9-13(16)15-12(14(17)18)10-11-7-5-4-6-8-11/h4-8,12H,2-3,9-10H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=YXQLJEQFZUMUPB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434762
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434762
SCANS=3379
52.045936584472656	1144.708984375
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207.24850463867188	1555.641357421875
272.35699462890625	1488.0084228515625
275.84564208984375	1455.223876953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434763
PEPMASS=289.154567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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INCHIAUX=JROXMYGUCMIQQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434763
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434763
SCANS=1484
54.38706970214844	18549.9921875
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243.1492919921875	96604.234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434764
PEPMASS=311.136231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C5:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=JROXMYGUCMIQQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434764
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434764
SCANS=1499
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253.10313415527344	2584.390625
286.21490478515625	2500.1171875
311.1335754394531	2759.24658203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434765
PEPMASS=306.183075
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C5:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C16H20N2O3/c1-2-3-8-15(19)18-14(16(20)21)9-11-10-17-13-7-5-4-6-12(11)13/h4-7,10,14,17H,2-3,8-9H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=JROXMYGUCMIQQD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434765
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434765
SCANS=3320
53.0026969909668	2387.629638671875
53.03925704956055	1523.533203125
55.054710388183594	103925.0625
56.0576286315918	1467.9007568359375
57.070335388183594	154260.296875
63.000118255615234	2437.08203125
64.26933288574219	1476.383056640625
69.07013702392578	4694.1201171875
73.06499481201172	2058.692626953125
76.10588073730469	1798.184326171875
76.37511444091797	1408.4696044921875
85.06487274169922	53255.625
86.0964584350586	1294249.875
87.15599060058594	1816.34912109375
91.03084564208984	237487.953125
97.06468200683594	2284.79541015625
120.08063507080078	9253.640625
121.06464385986328	34194.2109375
132.1017608642578	11531.376953125
138.09222412109375	1914.5345458984375
159.23330688476562	1711.7017822265625
170.15322875976562	3029.663330078125
171.15081787109375	1580.064697265625
176.1195526123047	3000.061279296875
212.32823181152344	1734.9031982421875
222.1249542236328	9912.84375
272.6408996582031	1810.3973388671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434766
PEPMASS=266.138609
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C5:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C14H19NO4/c1-2-3-4-13(17)15-12(14(18)19)9-10-5-7-11(16)8-6-10/h5-8,12,16H,2-4,9H2,1H3,(H,15,17)(H,18,19)
INCHIAUX=DJJPRDABNAFWNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434766
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434766
SCANS=891
50.98838424682617	11187.521484375
51.02328872680664	24665.787109375
52.250247955322266	10827.01953125
57.07029724121094	5933153.5
60.05678939819336	13400.18359375
65.03890228271484	47757.1015625
77.0384292602539	31843.734375
85.06478881835938	1783675.125
91.0541000366211	2246895.75
93.06979370117188	35980.62890625
94.04096984863281	25473.123046875
95.0489730834961	429932.625
98.84749603271484	15381.716796875
103.053955078125	77587.109375
105.04454040527344	17731.59375
107.04851531982422	129041.390625
108.0799789428711	18683.1875
109.0648422241211	69336.40625
114.11031341552734	23464.521484375
118.06509399414062	120953.46875
119.04900360107422	5742649.5
121.06449127197266	213616.34375
123.04383850097656	7687834.5
136.07550048828125	33639404.0
137.05909729003906	77989.8984375
147.0438232421875	4385313.5
165.05445861816406	11131566.0
182.08091735839844	1272896.375
217.11717224121094	15749.751953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434767
PEPMASS=288.120414
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C5:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C14H19NO4/c1-2-3-4-13(17)15-12(14(18)19)9-10-5-7-11(16)8-6-10/h5-8,12,16H,2-4,9H2,1H3,(H,15,17)(H,18,19)
INCHIAUX=DJJPRDABNAFWNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434767
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434767
SCANS=894
57.07030487060547	12109.6416015625
59.04966354370117	3379.024169921875
60.052947998046875	1674.3740234375
70.06531524658203	2621.8125
74.02386474609375	5361.06494140625
79.73230743408203	1368.540771484375
83.04908752441406	2683.6015625
84.0809097290039	7118.10498046875
85.06493377685547	4364.8662109375
85.08381652832031	2329.12841796875
86.0600814819336	78980.5078125
87.04447174072266	1551.0966796875
87.05776977539062	1960.892578125
87.06333923339844	34102.5234375
87.4029312133789	1254.807373046875
88.03972625732422	1651.0562744140625
97.57322692871094	1816.1551513671875
99.04390716552734	15051.05859375
101.05966186523438	40655.671875
102.06302642822266	16704.83984375
102.09121704101562	4477.3759765625
109.0283203125	3369.40771484375
110.09656524658203	1612.43310546875
115.03887176513672	2674.748779296875
118.08613586425781	3065.077880859375
126.05481719970703	26683.79296875
141.1115264892578	1453.25634765625
142.12261962890625	2776.337646484375
154.0861358642578	4004.803955078125
155.03372192382812	11760.158203125
155.08889770507812	3031.4541015625
158.0811767578125	2843.6552734375
180.114990234375	1317.63818359375
185.12890625	4160.69091796875
186.0320587158203	3530.908203125
186.11248779296875	7756.279296875
186.13186645507812	4330.38427734375
187.0159149169922	7742.0927734375
187.1162872314453	14948.2216796875
198.59991455078125	1390.5009765625
204.06243896484375	2534.525634765625
229.5686798095703	1427.908935546875
244.11248779296875	2599.192138671875
288.1143798828125	5254.14453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434768
PEPMASS=245.164691
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C5:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18)
INCHIAUX=RPAVTHDZANYLNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434768
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434768
SCANS=1976
55.05458450317383	177047.59375
56.39272689819336	103341.3515625
57.07025146484375	10097765.0
62.83447265625	100030.4453125
67.04167938232422	119173.359375
67.57186126708984	110220.3203125
77.03837585449219	196340.796875
83.0490951538086	3279414.25
85.06476593017578	3286812.5
89.03809356689453	179022.796875
91.0538101196289	477922.78125
95.04920196533203	142916.25
102.0911636352539	4322469.5
103.05386352539062	345459.1875
115.05406188964844	1559084.625
116.04949951171875	180395.3125
117.05757904052734	720545.4375
117.06965637207031	8757505.0
118.06439208984375	914458.75
127.05394744873047	195204.46875
128.04873657226562	300722.71875
128.060791015625	169688.3125
128.10679626464844	1988187.125
130.06480407714844	172312.84375
132.08045959472656	2131085.25
143.0728302001953	4100179.25
143.08384704589844	198180.34375
144.0804901123047	455506592.0
145.06423950195312	1977201.25
154.06478881835938	182502.453125
155.05934143066406	925236.625
158.05984497070312	158456.1875
158.09683227539062	237072.390625
161.10667419433594	617811.125
168.08065795898438	325496.3125
172.075439453125	1831900.625
181.08749389648438	166581.890625
182.09571838378906	160947.859375
200.14369201660156	162077.78125
210.12747192382812	395854.875
228.1379852294922	3981241.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434769
PEPMASS=267.146363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C5:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18)
INCHIAUX=RPAVTHDZANYLNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434769
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434769
SCANS=1967
53.366695404052734	3861.092529296875
56.69369125366211	3683.454345703125
59.18429946899414	3899.798583984375
66.46855926513672	4608.04150390625
67.04052734375	4597.12744140625
93.5162582397461	4281.5107421875
96.05659484863281	4601.45947265625
120.53845977783203	5220.4296875
128.6248016357422	4888.02294921875
185.0804443359375	5619.63427734375
203.59344482421875	5036.7607421875
212.45494079589844	5290.9541015625
267.14599609375	36853.3046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434770
PEPMASS=489.321623
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C5:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18)
INCHIAUX=RPAVTHDZANYLNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434770
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434770
SCANS=1972
55.05452346801758	19142.18359375
57.07024002075195	678305.3125
63.023155212402344	13625.93359375
65.03877258300781	14963.568359375
77.03858184814453	14617.732421875
83.04460144042969	21011.638671875
83.04911041259766	244789.0625
85.0647201538086	420209.5
89.03856658935547	41207.39453125
91.05382537841797	57998.08984375
95.04903411865234	15194.37890625
102.09114074707031	614489.875
115.05413055419922	98839.3828125
117.05708312988281	48099.48046875
117.06976318359375	324834.90625
118.0650863647461	74546.5390625
127.05370330810547	19635.904296875
128.04898071289062	18200.37890625
128.1068115234375	233177.421875
130.06419372558594	15102.9375
132.08055114746094	175471.921875
143.07276916503906	207827.265625
144.08047485351562	47860504.0
145.0635528564453	66701.921875
155.06005859375	36581.6328125
161.1069793701172	717078.6875
168.08071899414062	18595.228515625
172.0755157470703	138254.15625
210.1282501220703	41844.40625
216.13851928710938	32447.693359375
228.13800048828125	1219096.125
245.16395568847656	84483.3046875
462.60870361328125	13561.396484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434771
PEPMASS=283.120425
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C5:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C15H20N2O/c1-2-3-8-15(18)16-10-9-12-11-17-14-7-5-4-6-13(12)14/h4-7,11,17H,2-3,8-10H2,1H3,(H,16,18)
INCHIAUX=RPAVTHDZANYLNL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434771
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434771
SCANS=2046
54.4310188293457	1188.8408203125
66.98748779296875	1159.4007568359375
78.90479278564453	1326.9365234375
83.08496856689453	1320.054443359375
84.95962524414062	1804.9952392578125
86.61138153076172	1275.61181640625
89.05967712402344	3804.360107421875
127.47187805175781	1329.187744140625
158.50064086914062	1297.0335693359375
161.63107299804688	1315.9420166015625
168.45228576660156	1244.3836669921875
182.09556579589844	1794.5574951171875
189.0472869873047	1318.363037109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434772
PEPMASS=413.263348
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C5:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C10H17N3O/c1-2-3-4-10(14)13-6-5-9-11-7-8-12-9/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=FRKKJPSPHJQRPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434772
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434772
SCANS=450
51.38875961303711	1608.2034912109375
56.04978942871094	1537.1202392578125
64.6285629272461	1575.5740966796875
68.06673431396484	1784.811279296875
100.41619110107422	1712.4862060546875
112.11924743652344	1759.99560546875
127.91397857666016	1714.2332763671875
134.06900024414062	2033.48974609375
137.4221649169922	1748.0572509765625
172.2242889404297	1696.09619140625
203.96847534179688	1878.262939453125
218.1263427734375	1035805.8125
233.3219451904297	1698.7591552734375
253.6563262939453	1804.98486328125
340.2696533203125	1961.6298828125
349.5050048828125	2105.180419921875
399.0380859375	1771.6707763671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434773
PEPMASS=218.126282
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C5:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C10H17N3O/c1-2-3-4-10(14)13-6-5-9-11-7-8-12-9/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=FRKKJPSPHJQRPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434773
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434773
SCANS=439
54.00586700439453	1161.8214111328125
57.0703125	23586.4375
58.07362747192383	15664.94921875
58.35138702392578	1157.3126220703125
58.964656829833984	1030.3280029296875
70.06537628173828	218779.796875
71.0628433227539	12689.296875
71.06867980957031	132514.3125
74.42391204833984	1666.4132080078125
85.06478881835938	12516.61328125
86.06802368164062	7963.904296875
90.13572692871094	1282.7994384765625
102.09107208251953	1918.9715576171875
103.09444427490234	2291.85205078125
108.88627624511719	1204.6990966796875
111.50897979736328	1150.1512451171875
115.0865249633789	13569.9052734375
116.07054138183594	36240.22265625
116.08285522460938	2193.46484375
116.08975982666016	9435.1796875
117.06613159179688	2582.538818359375
117.07389068603516	36591.984375
118.82770538330078	1153.9510498046875
120.46568298339844	1328.733154296875
120.7689208984375	1197.233642578125
122.17168426513672	1319.2655029296875
127.96771240234375	1319.742919921875
128.95094299316406	1434.6781005859375
133.09722900390625	1559.3411865234375
134.100830078125	2112.0263671875
155.12625122070312	6376.7275390625
194.97401428222656	1526.2623291015625
201.13095092773438	1488.6981201171875
218.12620544433594	34965.57421875
218.1460418701172	2236.57861328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434774
PEPMASS=391.281645
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C5:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C10H17N3O/c1-2-3-4-10(14)13-6-5-9-11-7-8-12-9/h7-8H,2-6H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=FRKKJPSPHJQRPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434774
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434774
SCANS=446
57.067623138427734	3257.093994140625
57.07029724121094	42756.62890625
57.27057647705078	1706.236572265625
68.04976654052734	13062.744140625
71.08565521240234	4080.91064453125
76.70076751708984	1770.494140625
83.06025695800781	13389.9326171875
85.06474304199219	21816.12890625
95.06027221679688	858092.75
112.08678436279297	469289.75
149.0231170654297	32073.927734375
178.1336212158203	90825.84375
196.14414978027344	268086.65625
204.95982360839844	2175.57763671875
219.12905883789062	3255.31396484375
263.9078674316406	2052.71435546875
275.4651794433594	2084.268310546875
373.3706359863281	1853.3492431640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434775
PEPMASS=260.160451
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C5:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(C(O)=O)CCCNC(N)=O)=O
INCHI=InChI=1S/C11H21N3O4/c1-2-3-6-9(15)14-8(10(16)17)5-4-7-13-11(12)18/h8H,2-7H2,1H3,(H,14,15)(H,16,17)(H3,12,13,18)
INCHIAUX=VLSBMHGTIXKXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434775
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434775
SCANS=657
51.24520492553711	7293.3916015625
55.01816940307617	8249.2587890625
55.054603576660156	7589.1416015625
55.50729751586914	8307.9287109375
57.07027053833008	5440592.0
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66.37265014648438	8571.248046875
68.04967498779297	31487.578125
70.06532287597656	7159645.0
71.04924011230469	30571.484375
73.06453704833984	9590.234375
74.02375030517578	12463.0234375
84.0442886352539	28585.0546875
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84.0807876586914	423564.375
85.06478118896484	3805151.25
86.06005096435547	195779.28125
87.09159088134766	56911.26171875
87.40660858154297	10060.484375
88.07560729980469	23578.4296875
95.06007385253906	10831.4384765625
96.04418182373047	67183.2421875
97.07015991210938	16575.970703125
97.07598114013672	181509.359375
98.05992126464844	42887.28515625
98.06887817382812	9095.2763671875
99.0441665649414	10198.2236328125
101.62657928466797	7936.14892578125
102.0912094116211	434782.71875
103.67474365234375	9098.0908203125
113.07075500488281	7554376.5
114.0548095703125	2331628.75
115.08642578125	2354106.5
116.07044219970703	482463.53125
116.07698822021484	7352.458984375
123.11610412597656	9307.2080078125
131.08096313476562	29863.76171875
141.06573486328125	247895.75
142.04954528808594	156149.75
153.13873291015625	20873.28125
159.07623291015625	6595559.0
173.09156799316406	9749.55078125
176.10272216796875	21824.703125
181.13314819335938	28462.083984375
200.1285858154297	19542.0234375
243.132568359375	8755.85546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434776
PEPMASS=282.142249
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C5:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(C(O)=O)CCCNC(N)=O)=O
INCHI=InChI=1S/C11H21N3O4/c1-2-3-6-9(15)14-8(10(16)17)5-4-7-13-11(12)18/h8H,2-7H2,1H3,(H,14,15)(H,16,17)(H3,12,13,18)
INCHIAUX=VLSBMHGTIXKXKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434776
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434776
SCANS=660
56.39634323120117	1202.97314453125
57.070274353027344	8685.58984375
60.05610656738281	1239.3345947265625
68.9261245727539	1368.847900390625
70.02571868896484	1343.267822265625
70.06549072265625	7363.033203125
70.4764175415039	1337.62548828125
70.68702697753906	1379.287109375
72.08100128173828	2216.728515625
82.06547546386719	1581.72314453125
85.06476593017578	4166.23583984375
92.04694366455078	13343.986328125
101.9615478515625	1343.742431640625
102.98500061035156	1474.9437255859375
109.07350158691406	32474.828125
110.0600814819336	2192.4892578125
128.07044982910156	2454.73681640625
135.05307006835938	2309.974853515625
135.97874450683594	1397.28662109375
136.07571411132812	27777.8359375
137.06834411621094	21215.279296875
138.05247497558594	61559.625
149.17433166503906	1509.7352294921875
150.01663208007812	1543.873046875
151.7753143310547	1634.74267578125
152.07933044433594	76632.1796875
153.0634002685547	94137.765625
153.10214233398438	2831.037841796875
155.07899475097656	15431.8037109375
155.4920654296875	1624.1094970703125
164.30255126953125	1394.0235595703125
181.05831909179688	31206.974609375
198.0846710205078	79641.6171875
221.12612915039062	7217.5126953125
222.1094970703125	2074.31982421875
236.13819885253906	1666.416748046875
239.13768005371094	3520.8828125
265.1158142089844	28211.470703125
282.1417236328125	10109.5478515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434777
PEPMASS=216.159383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C5:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
INCHIAUX=CYJKKIABZJEJAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434777
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434777
SCANS=1341
53.002620697021484	16228.3212890625
56.050132751464844	20948.916015625
57.07029724121094	8198390.0
63.74467468261719	12061.0888671875
69.07012176513672	34323.8359375
70.06524658203125	14415.1572265625
77.587646484375	15436.8046875
79.66974639892578	13066.66796875
85.06482696533203	2479952.5
86.09640502929688	31053790.0
132.10171508789062	4231883.5
144.55772399902344	15849.1220703125
153.814697265625	14083.466796875
183.3269805908203	15659.6767578125
191.8238983154297	15718.9326171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434778
PEPMASS=238.141207
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C5:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C11H21NO3/c1-4-5-6-10(13)12-9(11(14)15)7-8(2)3/h8-9H,4-7H2,1-3H3,(H,12,13)(H,14,15)
INCHIAUX=CYJKKIABZJEJAR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434778
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434778
SCANS=1337
55.26654052734375	1081.4805908203125
82.527099609375	1478.1676025390625
86.06005096435547	2775.596923828125
89.42652893066406	1170.650634765625
94.02290344238281	1744.73193359375
95.77460479736328	1201.1011962890625
154.08380126953125	2901.0458984375
188.1433563232422	1196.396240234375
231.17433166503906	1257.2353515625
238.14035034179688	2675.3837890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434779
PEPMASS=217.154832
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C5:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=GBLADYDIKIDUBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434779
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434779
SCANS=407
57.07032012939453	2701888.25
68.04956817626953	27799.7109375
69.05720520019531	11323.5751953125
70.06536865234375	25572744.0
71.0494613647461	74423.8359375
74.02375030517578	21404.365234375
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102.09124755859375	349970.09375
102.09827423095703	16574.19140625
104.84309387207031	9297.126953125
115.0865249633789	2057992.25
116.07051849365234	5668043.0
120.24810028076172	14914.232421875
133.09701538085938	407755.0625
153.1380615234375	29675.251953125
154.1224822998047	653083.1875
154.18931579589844	10037.220703125
171.14898681640625	23527.126953125
172.13320922851562	28942.19140625
181.52377319335938	11234.6826171875
200.12757873535156	84034.8828125
211.8538360595703	10386.7109375
217.15512084960938	53890.47265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434780
PEPMASS=239.136593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C5:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C10H20N2O3/c1-2-3-6-9(13)12-8(10(14)15)5-4-7-11/h8H,2-7,11H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=GBLADYDIKIDUBN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434780
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434780
SCANS=401
52.77130126953125	1090.519287109375
55.02324676513672	1181.2987060546875
56.17778015136719	1036.5316162109375
70.06526184082031	1460.7156982421875
72.92332458496094	1256.8624267578125
89.05960845947266	4266.59375
138.0524444580078	4851.2822265625
148.02151489257812	3572.166748046875
166.03211975097656	1759.0098876953125
169.36180114746094	1475.1619873046875
176.01666259765625	3484.29931640625
193.04302978515625	11393.216796875
194.114990234375	155906.984375
221.12539672851562	1594.38916015625
222.023681640625	1245.92578125
222.1091766357422	2308.601806640625
239.1359405517578	11476.337890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434781
PEPMASS=212.089231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C5:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C8H15NO4/c1-2-3-4-7(11)9-6(5-10)8(12)13/h6,10H,2-5H2,1H3,(H,9,11)(H,12,13)
INCHIAUX=ZUMIJIJKDQEXER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434781
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434781
SCANS=594
53.760658264160156	1023.423095703125
55.05469512939453	12007.0634765625
56.049983978271484	9344.037109375
57.070308685302734	6137.49267578125
64.35027313232422	1133.458251953125
70.06544494628906	2044.0506591796875
72.04444122314453	1235.2286376953125
74.06024169921875	37516.80078125
85.06480407714844	1394.5565185546875
89.05973815917969	2918.35205078125
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102.05486297607422	3558.165771484375
113.12401580810547	1330.115234375
125.10707092285156	2214.20654296875
128.01760864257812	8861.546875
128.03175354003906	4522.16552734375
132.95993041992188	1589.732177734375
140.9347381591797	1459.1424560546875
142.12208557128906	1413.1597900390625
196.60565185546875	1151.2894287109375
212.20068359375	5084.88818359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434782
PEPMASS=210.079491
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C5:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C7H15NO4S/c1-2-3-4-7(9)8-5-6-13(10,11)12/h2-6H2,1H3,(H,8,9)(H,10,11,12)
INCHIAUX=IKYTVLYHRWKIAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434782
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434782
SCANS=496
51.93777847290039	2451.6220703125
53.00263595581055	15196.37109375
54.010555267333984	4046.189208984375
55.01829147338867	10218.50390625
57.07032012939453	3318224.0
84.08033752441406	3537.02294921875
85.06481170654297	841856.9375
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92.17616271972656	3357.5732421875
108.01124572753906	997039.9375
108.99508666992188	18134.06640625
126.02177429199219	6715117.5
128.10682678222656	40917.4609375
144.03298950195312	4851.36376953125
222.2752685546875	3357.40869140625
228.22398376464844	3322.57958984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434783
PEPMASS=232.061386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C5:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C7H15NO4S/c1-2-3-4-7(9)8-5-6-13(10,11)12/h2-6H2,1H3,(H,8,9)(H,10,11,12)
INCHIAUX=IKYTVLYHRWKIAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434783
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434783
SCANS=523
56.04984664916992	3407.268310546875
57.07034683227539	53425.95703125
58.07366943359375	30841.521484375
58.0765266418457	1751.618896484375
61.35563278198242	1279.118896484375
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82.04096984863281	1320.6024169921875
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85.0648422241211	18348.759765625
85.07818603515625	28726.03515625
85.0841064453125	400689.5625
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101.10758209228516	2009.4478759765625
102.09112548828125	1609.73291015625
110.79109191894531	1368.4583740234375
112.50296020507812	1336.98779296875
113.07889556884766	1891.6134033203125
115.07575225830078	1405.8656005859375
128.10667419433594	3083.252685546875
129.10235595703125	5498.8603515625
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208.9552001953125	2309.1591796875
215.23443603515625	1358.8648681640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434784
PEPMASS=204.123198
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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SEQ=*..*
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INCHIAUX=FTOVTUIVJCPTHK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434784
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434784
SCANS=687
53.002655029296875	22280.013671875
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168.10121154785156	12502.591796875
183.31527709960938	6601.6337890625
186.11207580566406	79355.7734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434785
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COLLISION_ENERGY=45.0
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434785
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SCANS=720
52.465850830078125	1059.4195556640625
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156.1381378173828	36466.74609375
226.10508728027344	3430.9140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434786
PEPMASS=202.143718
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=KYADTFSCDZLZBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434786
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434786
SCANS=943
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118.08601379394531	29859532.0
202.14129638671875	114260.4140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434787
PEPMASS=425.261782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C10H19NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)
INCHIAUX=KYADTFSCDZLZBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434787
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434787
SCANS=946
52.134788513183594	2071.643310546875
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221.0262908935547	3319.630126953125
222.75735473632812	2689.182861328125
224.12557983398438	893210.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434788
PEPMASS=224.125928
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C5:0 [M+Na]+
PI=Dorrestein
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SMILES=CCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C10H19NO3/c1-4-5-6-8(12)11-9(7(2)3)10(13)14/h7,9H,4-6H2,1-3H3,(H,11,12)(H,13,14)
INCHIAUX=KYADTFSCDZLZBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434788
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434788
SCANS=1023
50.03145980834961	1162.5811767578125
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224.12693786621094	2389.180419921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434789
PEPMASS=403.279862
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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INCHIAUX=KYADTFSCDZLZBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434789
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434789
SCANS=952
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301.34429931640625	3419.783203125
329.69757080078125	3450.72607421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434790
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CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
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INCHIAUX=UTQHHIQJRVUOGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434790
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434790
SCANS=922
55.018131256103516	1528.123779296875
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434791
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
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INCHIAUX=BVAIRKQPJHMDNC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434791
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434791
SCANS=906
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434792
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434792
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434792
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434793
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A2_54_C5_0.mzML
SEQ=*..*
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INCHIAUX=ZHKPJQRMBLDGHI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434793
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434793
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434794
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434795
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434796
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434797
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SPECTRUMID=CCMSLIB00011434797
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434798
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434798
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434800
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INCHIAUX=IVSBEXUIJYAGSK-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434800
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434800
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71.08576202392578	7655265.5
75.988525390625	51696.4453125
81.04466247558594	310398.53125
81.0699462890625	62537.7890625
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99.07379150390625	90083.9140625
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110.07112884521484	146846320.0
111.05519104003906	210592.625
112.08677673339844	733480.5625
121.0400161743164	51871.59375
138.06570434570312	308815.25
139.05015563964844	184632.875
142.37892150878906	56052.02734375
156.07664489746094	46075516.0
173.4699249267578	52756.70703125
190.13429260253906	86432.609375
192.14889526367188	103126.578125
208.1442413330078	872910.25
254.14894104003906	102802.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434801
PEPMASS=276.13172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C12H19N3O3/c1-2-3-4-5-11(16)15-9(12(17)18)8-10-13-6-7-14-10/h6-7,9H,2-5,8H2,1H3,(H,13,14)(H,15,16)(H,17,18)
INCHIAUX=IVSBEXUIJYAGSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434801
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434801
SCANS=645
65.76021575927734	1195.4266357421875
70.06519317626953	1163.8587646484375
83.06059265136719	1493.2108154296875
85.80606079101562	1229.7950439453125
108.07933044433594	1573.1544189453125
110.07124328613281	51440.58203125
126.40284729003906	1300.3365478515625
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132.05294799804688	19590.833984375
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133.04661560058594	2400.342041015625
135.89801025390625	1342.9080810546875
139.07296752929688	3307.557861328125
151.24533081054688	1458.43017578125
160.04815673828125	24732.859375
165.13851928710938	1688.2689208984375
178.05857849121094	106388.6171875
202.3635711669922	1298.5322265625
220.8822479248047	1734.1922607421875
276.1315612792969	2290.580078125
278.8427429199219	1385.7486572265625
282.07171630859375	1454.7530517578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434802
PEPMASS=230.174978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
INCHIAUX=AGYKPEGQFMCGNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434802
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434802
SCANS=1823
53.00262451171875	22591.826171875
55.05461120605469	24335.0703125
56.04999923706055	15912.3681640625
69.07009887695312	46955.1875
70.06537628173828	22346.02734375
71.08574676513672	5633524.5
79.31688690185547	14317.85546875
81.06989288330078	60302.421875
86.09639739990234	29252208.0
99.0802993774414	1334449.0
121.51443481445312	12602.75390625
132.10169982910156	4072931.25
166.92640686035156	12111.3935546875
185.88462829589844	13878.57421875
202.95993041992188	14181.8671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434803
PEPMASS=212.164356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C6:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
INCHIAUX=AGYKPEGQFMCGNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434803
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434803
SCANS=2661
53.002803802490234	3351.50048828125
54.532310485839844	1875.490234375
61.96348190307617	2485.7177734375
62.32267761230469	2308.25244140625
62.966182708740234	2385.19384765625
66.17787170410156	2243.705322265625
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81.06983947753906	3377.5107421875
81.15176391601562	2368.97119140625
86.096435546875	3341763.25
99.08033752441406	137639.1875
120.5860824584961	2748.963134765625
125.79412841796875	2754.81494140625
177.89256286621094	2859.630126953125
191.8742218017578	2559.857421875
212.2009735107422	7436.07177734375
232.48910522460938	2873.18798828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434804
PEPMASS=252.159308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
INCHIAUX=AGYKPEGQFMCGNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434804
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434804
SCANS=1209
53.00259780883789	3190.180908203125
55.0181884765625	2123.05615234375
65.03886413574219	5116.884765625
68.00120544433594	1605.8514404296875
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79.05436706542969	1890.3868408203125
81.06991577148438	7520.2216796875
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90.12779998779297	1618.8587646484375
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100.77742767333984	1779.532958984375
109.06452178955078	17730.373046875
111.059326171875	1470.909423828125
116.10691833496094	19522.80859375
119.04898834228516	130141.328125
128.13113403320312	1691.94384765625
137.05953979492188	2020003.375
142.06410217285156	1533.4158935546875
148.0408172607422	1647.514404296875
154.0859832763672	51015.515625
165.05435180664062	2144.28515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434805
PEPMASS=247.201588
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C6:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C12H23NO3/c1-4-5-6-7-11(14)13-10(12(15)16)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,14)(H,15,16)
INCHIAUX=AGYKPEGQFMCGNK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434805
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434805
SCANS=1228
53.00262451171875	3933.196044921875
53.01412582397461	1148.4918212890625
54.54913330078125	1122.497314453125
55.054542541503906	1566.4906005859375
56.007965087890625	1170.1734619140625
61.51369094848633	1265.5233154296875
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83.75968170166016	1284.899658203125
99.07379150390625	3346.9384765625
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104.07049560546875	698181.5625
142.1226043701172	7528.64453125
156.13821411132812	6125.322265625
166.73463439941406	1932.686767578125
166.7465362548828	1445.0185546875
170.11758422851562	4067.661865234375
224.1820831298828	1342.4827880859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434806
PEPMASS=245.185906
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17)
INCHIAUX=DEAFEFSHUVGNFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434806
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434806
SCANS=717
55.05466079711914	74520.171875
56.04985427856445	416424.375
67.05458068847656	76626.9453125
71.08573913574219	5376390.0
81.06977844238281	38053.8203125
84.0807876586914	76570616.0
85.06464385986328	136961.953125
99.08033752441406	2075215.5
101.1070327758789	182032.953125
102.09160614013672	148407.328125
111.09131622314453	39544.88671875
112.07567596435547	428303.25
116.10691833496094	91534.109375
129.09225463867188	60198.40625
129.10202026367188	1208225.75
130.0861053466797	11879899.0
147.11260986328125	1869677.0
182.15365600585938	1396825.5
190.9193115234375	29602.490234375
245.18621826171875	31599.072265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434807
PEPMASS=267.167815
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C12H24N2O3/c1-2-3-4-8-11(15)14-10(12(16)17)7-5-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17)
INCHIAUX=DEAFEFSHUVGNFC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434807
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434807
SCANS=724
60.591182708740234	1073.5460205078125
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82.7872085571289	1345.7130126953125
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106.06511688232422	3264.67919921875
112.11117553710938	1228.0374755859375
116.10674285888672	2569.916015625
120.04467010498047	1774.2862548828125
121.0649185180664	3395.73583984375
124.0757064819336	3152.325927734375
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126.0220718383789	4442.8701171875
128.017578125	6387.82275390625
134.0604248046875	2440.81005859375
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178.0323944091797	3972.6533203125
180.636474609375	1313.2279052734375
222.14642333984375	36363.921875
228.78860473632812	1460.923095703125
250.14358520507812	4605.4462890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434808
PEPMASS=248.131551
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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INCHIAUX=WUVVOUFAPBDGTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434808
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434808
SCANS=1362
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133.03158569335938	9257946.0
150.0581817626953	4446833.0
154.12240600585938	1975196.0
200.12779235839844	1242977.0
249.40667724609375	18951.69140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434809
PEPMASS=230.120881
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
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INCHIAUX=WUVVOUFAPBDGTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434809
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434809
SCANS=1956
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133.03143310546875	7525.6064453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434810
PEPMASS=270.113186
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C11H21NO3S/c1-3-4-5-6-10(13)12-9(11(14)15)7-8-16-2/h9H,3-8H2,1-2H3,(H,12,13)(H,14,15)
INCHIAUX=WUVVOUFAPBDGTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434810
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434810
SCANS=1372
50.87868118286133	1045.2730712890625
54.41604232788086	1040.3226318359375
59.569679260253906	1148.337158203125
75.26631927490234	1158.2791748046875
75.27061462402344	1425.065185546875
105.95496368408203	1285.96630859375
129.02407836914062	1327.1883544921875
134.79554748535156	1640.0927734375
172.03939819335938	1582.358154296875
213.20156860351562	1443.96142578125
253.0310516357422	1612.990478515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434811
PEPMASS=264.159157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=ZVFSJAMJPGFMOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434811
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434811
SCANS=2002
54.296329498291016	14779.85546875
55.054710388183594	24845.814453125
56.049983978271484	71628.4609375
63.00696563720703	16525.83203125
71.08575439453125	5890121.5
73.01647186279297	17116.984375
77.03875732421875	71065.03125
79.05437469482422	97014.34375
79.98360443115234	21000.689453125
81.06974029541016	46548.0390625
84.55622100830078	18571.453125
91.05387878417969	138156.265625
93.06990814208984	247066.796875
95.04915618896484	80757.96875
99.080322265625	1291643.625
103.05406188964844	1504324.5
104.05358123779297	22130.27734375
106.04817199707031	107576.03125
107.04896545410156	674039.75
120.08061218261719	62782788.0
121.06505584716797	26943.875
131.0489501953125	1994407.625
131.16302490234375	21190.689453125
148.07513427734375	32763.533203125
149.04238891601562	47587.609375
149.0595245361328	950804.875
151.893798828125	25013.39453125
166.0860595703125	4190289.75
234.59495544433594	19956.990234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434812
PEPMASS=286.140966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=ZVFSJAMJPGFMOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434812
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434812
SCANS=2010
70.06529998779297	1318.0303955078125
71.08558654785156	1376.8876953125
78.07754516601562	1227.8067626953125
87.41304779052734	1487.0523681640625
100.87871551513672	1269.1436767578125
101.7393798828125	1292.9464111328125
144.0808563232422	1625.99560546875
144.36366271972656	1333.8797607421875
159.09274291992188	1273.124267578125
171.15716552734375	1634.8946533203125
188.0683135986328	7806.423828125
293.043701171875	1572.637451171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434813
PEPMASS=302.115204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C6:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C15H21NO3/c1-2-3-5-10-14(17)16-13(15(18)19)11-12-8-6-4-7-9-12/h4,6-9,13H,2-3,5,10-11H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=ZVFSJAMJPGFMOA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434813
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434813
SCANS=1239
51.023521423339844	1434.510986328125
53.00270080566406	8816.341796875
55.01801681518555	2905.939697265625
67.05445861816406	2361.024169921875
68.99737548828125	5188.6650390625
71.08576965332031	210682.9375
71.64151763916016	1589.7645263671875
77.03882598876953	4262.5908203125
78.04674530029297	1936.3638916015625
81.06986999511719	2913.50830078125
86.0600357055664	2743.479248046875
88.07587432861328	2021.0140380859375
95.0490951538086	12571.0205078125
99.07388305664062	2196.70654296875
99.0802993774414	39019.48828125
105.03349304199219	5682.046875
105.04414367675781	2915.45556640625
108.98635864257812	1868.800537109375
110.34501647949219	1962.08056640625
112.64232635498047	1859.403076171875
113.01507568359375	22443.7890625
116.10694885253906	24703.51953125
117.0099868774414	2661.669677734375
123.04391479492188	34841.8671875
131.0259552001953	2180.03515625
133.02841186523438	22992.263671875
134.0359344482422	9793.490234375
139.0388641357422	3130.97607421875
141.00994873046875	187453.9375
144.0808563232422	4357.859375
148.0394744873047	2190.536865234375
150.05474853515625	3529.660400390625
151.03883361816406	25582.626953125
152.0468292236328	25638.9140625
156.13821411132812	3512.523681640625
159.0205535888672	11274.619140625
159.09182739257812	2519.94384765625
168.0657196044922	19475.33203125
168.0792999267578	4198.35400390625
169.0048828125	109603.0859375
171.091064453125	11098.8720703125
181.2713623046875	2207.9853515625
187.01541137695312	2276112.25
204.02389526367188	2323.09716796875
204.04171752929688	43299.484375
215.00863647460938	1847.536376953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434814
PEPMASS=303.17015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=WGULEHVHZKWGHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434814
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434814
SCANS=1961
51.02354431152344	16510.4609375
51.29749298095703	20209.40234375
54.64208221435547	18745.65234375
71.08573913574219	3328483.0
74.02392578125	88212.421875
77.0390625	21062.76953125
81.06993103027344	38655.02734375
89.0384750366211	28326.8125
91.05418395996094	75103.6328125
99.08031463623047	852479.9375
102.16999053955078	27373.958984375
111.77297973632812	21819.0859375
115.0537338256836	191249.203125
116.10670471191406	100028.8515625
117.05711364746094	135518.4375
117.06966400146484	97112.7890625
118.06492614746094	1743423.375
121.37602996826172	24885.712890625
125.27561950683594	23165.05078125
125.9444580078125	44239.74609375
128.04876708984375	22625.0625
130.06497192382812	3117216.25
132.08058166503906	4104415.5
137.48733520507812	28935.78515625
140.04920959472656	24448.111328125
142.0546112060547	50769.7109375
142.0650177001953	623107.0625
143.0724334716797	252371.625
144.0444793701172	159611.78125
144.08062744140625	3669008.5
146.05982971191406	20485250.0
156.1014862060547	32383.638671875
158.08436584472656	38611.65234375
159.09152221679688	15679004.0
160.07540893554688	644656.1875
169.07553100585938	393383.25
170.05984497070312	2522504.5
171.41371154785156	37604.6484375
179.9925537109375	26415.6796875
187.0863037109375	262098.265625
188.0703582763672	26101832.0
205.0972900390625	163437.921875
207.28421020507812	36082.390625
212.14488220214844	31642.705078125
225.75872802734375	30649.732421875
239.15365600585938	105288.265625
240.13824462890625	26536.333984375
251.2049102783203	38045.6640625
257.1638488769531	48989.5703125
265.7840270996094	25944.439453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434815
PEPMASS=285.157231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C6:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=WGULEHVHZKWGHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434815
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434815
SCANS=2059
53.000205993652344	1104.211669921875
53.58283996582031	1065.5106201171875
54.69039535522461	1171.5516357421875
58.957763671875	1112.1358642578125
63.942359924316406	1331.96630859375
66.87837219238281	1226.8634033203125
71.08576202392578	8309.0849609375
72.0809326171875	5768.51708984375
99.08013153076172	1934.0159912109375
106.77045440673828	1515.4615478515625
109.68231201171875	1399.070068359375
127.75625610351562	1334.3345947265625
134.92906188964844	1435.5498046875
135.55726623535156	1454.1812744140625
151.72335815429688	1479.5072021484375
159.0921173095703	1544.5478515625
159.94248962402344	1389.1778564453125
170.0579071044922	2298.845458984375
170.15367126464844	13750.7646484375
184.5984649658203	1357.5963134765625
187.18043518066406	1634.6192626953125
198.9505157470703	1713.233642578125
240.23300170898438	1826.02001953125
257.4974365234375	1431.3929443359375
285.15826416015625	3710.330322265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434816
PEPMASS=325.15194
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C17H22N2O3/c1-2-3-4-9-16(20)19-15(17(21)22)10-12-11-18-14-8-6-5-7-13(12)14/h5-8,11,15,18H,2-4,9-10H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=WGULEHVHZKWGHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434816
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434816
SCANS=1963
51.219154357910156	1202.61572265625
51.48598861694336	1346.8165283203125
52.07118225097656	1371.4329833984375
66.60546112060547	1340.0157470703125
74.23035430908203	1239.3157958984375
78.90523529052734	1202.6832275390625
96.00548553466797	9931.3828125
114.89562225341797	1271.247314453125
119.97962951660156	1430.252685546875
132.57337951660156	1267.693359375
159.092041015625	5939.7001953125
181.07362365722656	5118.0341796875
182.05743408203125	14199.8857421875
209.13748168945312	1633.8448486328125
210.05291748046875	7145.44384765625
227.07916259765625	17039.625
253.24880981445312	1905.595703125
325.15313720703125	2303.289794921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434817
PEPMASS=280.154146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C15H21NO4/c1-2-3-4-5-14(18)16-13(15(19)20)10-11-6-8-12(17)9-7-11/h6-9,13,17H,2-5,10H2,1H3,(H,16,18)(H,19,20)
INCHIAUX=CWRCPUJCLXNYLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434817
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434817
SCANS=1131
51.035247802734375	10726.38671875
55.05476379394531	16350.1015625
65.03579711914062	13074.166015625
65.03903198242188	50378.89453125
70.68647766113281	14863.0810546875
71.08576965332031	3534628.75
77.03878784179688	30202.970703125
81.0700912475586	47136.96875
84.18746185302734	15046.7744140625
91.05412292480469	1773999.25
93.070068359375	20940.341796875
94.06509399414062	16515.791015625
95.04898071289062	282370.15625
95.16014099121094	12268.23046875
99.08031463623047	758614.375
103.05412292480469	78682.4140625
107.04853057861328	97357.484375
108.08091735839844	18919.673828125
109.06458282470703	50498.65234375
111.88160705566406	15257.45703125
113.0671157836914	17014.23046875
113.63986206054688	14911.021484375
114.11032104492188	21559.78515625
118.06485748291016	77003.0703125
119.04903411865234	4508722.0
121.0644302368164	212393.8125
123.04388427734375	6046638.0
136.07554626464844	27929170.0
137.05946350097656	61414.53125
147.0438690185547	3634958.25
165.05450439453125	9711832.0
182.0809783935547	1205996.0
182.1046600341797	20009.8125
197.41502380371094	16435.55859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434818
PEPMASS=259.180363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19)
INCHIAUX=OWDGAJSMIRYNEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434818
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434818
SCANS=2599
51.0234260559082	147066.96875
55.01836395263672	1046052.625
55.565673828125	105123.6953125
56.81715774536133	126772.875
63.022918701171875	180784.5
69.0699234008789	299040.875
71.08576202392578	9196581.0
74.06002807617188	239924.90625
77.03865814208984	268320.15625
89.03882598876953	197568.40625
91.05413055419922	727662.8125
95.04905700683594	200572.828125
97.06465148925781	1694768.375
99.0801773071289	2129084.75
103.05361938476562	331605.84375
115.053955078125	1556222.375
116.10679626464844	5579736.5
117.05680847167969	535303.875
117.06976318359375	9535989.0
118.06455993652344	713479.3125
128.048828125	254926.484375
130.06536865234375	287160.3125
132.08059692382812	2285347.5
142.12257385253906	1812323.75
143.07290649414062	4652705.5
144.08058166503906	506320672.0
145.0642852783203	1774694.0
146.0597686767578	289554.09375
155.05955505371094	839721.25
158.0960235595703	298217.21875
161.1074981689453	474195.25
172.07554626464844	2334061.0
182.09629821777344	262991.375
186.09103393554688	310063.78125
205.44850158691406	229384.71875
224.14309692382812	406034.53125
242.15390014648438	4050706.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434819
PEPMASS=539.334743
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C6:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19)
INCHIAUX=OWDGAJSMIRYNEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434819
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434819
SCANS=2603
51.953269958496094	1773.913330078125
59.12428283691406	1880.502685546875
68.55650329589844	1975.1043701171875
107.44436645507812	1840.2220458984375
116.96182250976562	1855.701416015625
121.03983306884766	1741.7261962890625
142.11935424804688	2163.337158203125
162.36163330078125	2348.199951171875
191.37567138671875	1732.42578125
216.11631774902344	2310.68994140625
239.09246826171875	1861.6259765625
269.4842529296875	1793.708740234375
281.162109375	288432.46875
396.69091796875	2259.248779296875
406.69720458984375	2123.2822265625
438.7529296875	2191.4404296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434820
PEPMASS=281.162079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19)
INCHIAUX=OWDGAJSMIRYNEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434820
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434820
SCANS=2601
52.18906784057617	4771.10986328125
53.05816650390625	5565.54345703125
67.55463409423828	5685.58935546875
78.16856384277344	5436.54052734375
87.40047454833984	6390.7548828125
121.74888610839844	5837.224609375
153.8179473876953	6316.92578125
206.0694580078125	6351.9775390625
257.7685546875	6713.37548828125
269.3533630371094	7397.84521484375
277.7437438964844	7243.87744140625
281.1625671386719	38650.953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434821
PEPMASS=517.353013
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C6:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19)
INCHIAUX=OWDGAJSMIRYNEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434821
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434821
SCANS=2600
50.27775573730469	15612.0126953125
51.02349090576172	19701.28515625
53.039310455322266	15322.12109375
55.01839065551758	94592.03125
56.72355651855469	13337.4423828125
59.888580322265625	15191.349609375
69.07006072998047	17335.015625
71.08573150634766	1133162.375
77.03868103027344	28251.767578125
88.07545471191406	20013.75
89.03856658935547	37357.69140625
91.05411529541016	73460.5390625
97.064697265625	225070.234375
99.08027648925781	401832.03125
103.0537338256836	39666.625
104.35535430908203	20547.142578125
115.05390167236328	168957.875
116.04959106445312	26696.515625
116.10684967041016	907782.625
117.05680847167969	72277.484375
117.06978607177734	495959.4375
118.0648193359375	92406.546875
129.05645751953125	23659.20703125
130.0640869140625	18830.87890625
132.08053588867188	253517.15625
142.1226043701172	340994.0
143.0729217529297	296175.59375
144.08058166503906	71707600.0
145.06414794921875	124493.046875
155.06005859375	35373.70703125
158.0967254638672	30537.923828125
159.0908966064453	28795.658203125
161.10707092285156	1033774.125
172.07574462890625	223053.96875
182.09498596191406	25735.095703125
186.0904541015625	21526.357421875
214.15928649902344	43202.1640625
224.14309692382812	44279.34765625
230.15394592285156	52295.265625
242.15371704101562	1799526.125
259.18023681640625	74230.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434822
PEPMASS=297.136049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C6:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C16H22N2O/c1-2-3-4-9-16(19)17-11-10-13-12-18-15-8-6-5-7-14(13)15/h5-8,12,18H,2-4,9-11H2,1H3,(H,17,19)
INCHIAUX=OWDGAJSMIRYNEG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434822
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434822
SCANS=2580
53.22896194458008	1281.3836669921875
53.42387008666992	1343.28466796875
54.06932830810547	1186.09326171875
54.32670974731445	1292.0458984375
54.627384185791016	1510.63671875
71.18531036376953	1084.3040771484375
92.37227630615234	1333.3787841796875
172.322021484375	1620.923583984375
176.93838500976562	1979.34619140625
204.9331512451172	1420.6680908203125
245.52078247070312	1399.1962890625
315.0462951660156	1797.8538818359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434823
PEPMASS=232.11796
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C10H17NO5/c1-2-3-4-5-8(12)11-7(10(15)16)6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=UPERFSOMCPBFSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434823
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434823
SCANS=812
52.20957565307617	1252.8895263671875
53.00271224975586	7922.15380859375
55.0182991027832	3705.67431640625
55.05473327636719	2661.870361328125
67.49307250976562	1229.697998046875
67.54112243652344	1360.2386474609375
70.02906799316406	4820.85302734375
70.06544494628906	2218.9560546875
71.08580017089844	341884.5
74.02387237548828	305941.0625
74.03254699707031	2232.901611328125
81.06998443603516	3083.244873046875
84.23759460449219	1679.109375
86.06019592285156	2553.714111328125
87.0440902709961	3696.6201171875
88.03929901123047	514122.25
92.10179901123047	1703.4014892578125
99.007568359375	3384.47998046875
99.08036804199219	87838.546875
102.05482482910156	1762.4603271484375
103.91573333740234	1335.628662109375
106.44552612304688	1606.576904296875
116.03411865234375	181575.640625
116.10677337646484	14152.8447265625
117.09095001220703	2163.418212890625
134.0446319580078	273371.125
208.9534454345703	3794.3662109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434824
PEPMASS=214.10724
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C6:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C10H17NO5/c1-2-3-4-5-8(12)11-7(10(15)16)6-9(13)14/h7H,2-6H2,1H3,(H,11,12)(H,13,14)(H,15,16)
INCHIAUX=UPERFSOMCPBFSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434824
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434824
SCANS=747
53.00267791748047	9671.8173828125
55.01829147338867	4528.6123046875
55.05463409423828	1482.8038330078125
56.04998779296875	2982.49560546875
57.03390121459961	1627.361328125
57.07027816772461	2735.449462890625
64.1357650756836	1253.532958984375
69.35470581054688	1217.4664306640625
70.02906036376953	12889.4580078125
70.06524658203125	4966.3427734375
70.63751220703125	1214.3316650390625
71.01312255859375	4480.521484375
71.04936981201172	2695.46826171875
71.0857925415039	315155.15625
74.02357482910156	1917.11669921875
74.06024932861328	10343.83984375
76.51730346679688	1418.0394287109375
81.06988525390625	4910.14501953125
84.08091735839844	11353.0400390625
85.0283203125	6789.7021484375
87.04393005371094	2788.7509765625
87.05526733398438	1917.725341796875
87.40542602539062	1645.9649658203125
88.03929901123047	299204.6875
88.0756607055664	7623.33935546875
98.0235366821289	24510.2890625
98.09657287597656	8910.4873046875
99.00760650634766	64658.7265625
99.01246643066406	1242.10400390625
99.01420593261719	1847.685791015625
99.08036804199219	95062.7578125
116.03404235839844	17252.31640625
116.07050323486328	1603.463134765625
116.10689544677734	113506.3984375
117.05789184570312	1898.798583984375
124.11212158203125	12212.6796875
125.09518432617188	1464.04833984375
130.06494140625	3528.771240234375
130.08575439453125	2869.652099609375
131.07261657714844	1930.9202880859375
132.08050537109375	5704.1689453125
133.05230712890625	8766.205078125
133.0839080810547	2131.84619140625
134.05511474609375	2204.848876953125
142.06578063964844	1555.1976318359375
144.04432678222656	11310.4296875
144.0806427001953	36518.4296875
145.04983520507812	1775.5430908203125
145.0841522216797	8053.2421875
146.0598602294922	11522.4189453125
147.0650177001953	2868.791259765625
154.12254333496094	27873.267578125
156.0807647705078	12926.171875
156.13819885253906	3337.91357421875
157.08609008789062	2178.037353515625
159.06777954101562	22044.771484375
160.0757598876953	16254.8544921875
161.07908630371094	3162.8193359375
167.07278442382812	2426.583984375
168.0800323486328	6006.517578125
169.0880584716797	5599.431640625
170.09498596191406	2815.431884765625
176.09390258789062	10223.998046875
181.0876007080078	2944.871337890625
182.1017608642578	1862.8458251953125
182.11720275878906	11836.052734375
184.10972595214844	1532.887451171875
186.14862060546875	2313.301513671875
196.11209106445312	3163.182861328125
198.96070861816406	1676.8258056640625
214.12332153320312	1406.735595703125
214.1433868408203	25421.55859375
220.0885467529297	1729.0721435546875
221.091796875	3232.953857421875
222.0843048095703	9248.5166015625
223.0919647216797	4905.0556640625
234.085205078125	3513.719970703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434825
PEPMASS=246.13356
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C11H19NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)(H,16,17)
INCHIAUX=URFOBMAEWASLQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434825
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434825
SCANS=836
50.52936553955078	1395.313232421875
53.002593994140625	13744.884765625
53.99787521362305	2168.715087890625
54.01044845581055	1979.0155029296875
55.018280029296875	11984.857421875
56.04988479614258	30304.421875
56.43085861206055	1726.7503662109375
57.25810623168945	1723.7769775390625
59.013328552246094	7279.42578125
59.04948043823242	21708.837890625
60.044761657714844	356540.65625
60.05290222167969	6153.6123046875
61.04169845581055	14460.2158203125
61.04810333251953	69696.5
61.05089569091797	3678.748291015625
62.549564361572266	1748.465087890625
70.02886962890625	23996.6171875
71.03229522705078	9144.587890625
71.08573150634766	708144.0
72.08901977539062	239781.453125
74.09642791748047	4864.8662109375
81.06991577148438	6563.0751953125
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84.04439544677734	1383414.875
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99.08032989501953	213273.65625
100.08367156982422	104601.7578125
101.06047058105469	2655.517578125
101.06736755371094	2711.8798828125
102.05484771728516	3393615.75
103.05194091796875	115408.8515625
103.0580825805664	1450957.5
113.02310180664062	52245.30859375
114.02644348144531	38670.4453125
116.10685729980469	6764.83056640625
117.11026763916016	6687.357421875
130.04969787597656	1120856.875
131.03379821777344	11907.4384765625
131.0531768798828	59449.984375
144.06521606445312	3489.202392578125
144.08091735839844	2244.148681640625
147.07618713378906	105546.8203125
147.11590576171875	3949.224609375
148.06028747558594	343578.0
148.07899475097656	82301.4921875
149.06382751464844	19298.044921875
151.11105346679688	3041.350341796875
164.24203491210938	2209.877685546875
174.7798309326172	2472.156494140625
201.13125610351562	3878.15771484375
242.02120971679688	2699.435546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434826
PEPMASS=228.122989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C6:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C11H19NO5/c1-2-3-4-5-9(13)12-8(11(16)17)6-7-10(14)15/h8H,2-7H2,1H3,(H,12,13)(H,14,15)(H,16,17)
INCHIAUX=URFOBMAEWASLQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434826
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434826
SCANS=841
51.54197311401367	3826.67333984375
53.00285339355469	5933.36376953125
59.013221740722656	6811.68017578125
59.049560546875	83048.2265625
60.04479217529297	1571132.5
61.258514404296875	4194.1875
62.067325592041016	3467.31494140625
70.02899169921875	98210.0234375
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156.13815307617188	7053.7685546875
162.45217895507812	5070.056640625
210.5015411376953	6669.76025390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434827
PEPMASS=231.170337
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16)
INCHIAUX=VKUPZDMVNXYOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434827
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434827
SCANS=675
55.05487823486328	38635.046875
56.7677001953125	32898.765625
68.04978942871094	81100.1640625
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186.14840698242188	66008.7109375
195.14883422851562	49393.546875
209.70870971679688	29242.328125
214.14352416992188	268583.59375
231.17010498046875	62163.92578125
250.00746154785156	32691.59375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434828
PEPMASS=213.15981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C6:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16)
INCHIAUX=VKUPZDMVNXYOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434828
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434828
SCANS=637
63.62525177001953	1046.9122314453125
69.76689910888672	1016.4912719726562
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115.08647155761719	50549.4453125
122.86493682861328	1190.2027587890625
151.49432373046875	1162.3375244140625
229.05784606933594	1255.4703369140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434829
PEPMASS=253.152137
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C11H22N2O3/c1-2-3-4-7-10(14)13-9(11(15)16)6-5-8-12/h9H,2-8,12H2,1H3,(H,13,14)(H,15,16)
INCHIAUX=VKUPZDMVNXYOGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434829
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434829
SCANS=680
50.54048538208008	1288.134033203125
53.25110626220703	1060.596435546875
59.05440902709961	1039.057861328125
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103.58422088623047	1201.1806640625
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123.13096618652344	1646.19482421875
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222.0233917236328	1434.21728515625
235.1407470703125	1771.6806640625
236.12440490722656	1783.0343017578125
253.1517791748047	12905.0634765625
270.4613952636719	1374.857666015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434830
PEPMASS=204.122993
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C9H17NO4/c1-2-3-4-5-8(12)10-7(6-11)9(13)14/h7,11H,2-6H2,1H3,(H,10,12)(H,13,14)
INCHIAUX=BJCHQYVYVXBVDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434830
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434830
SCANS=765
53.00265884399414	128512.375
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54.010475158691406	17170.986328125
55.018287658691406	51186.4140625
55.05459976196289	20751.1171875
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112.11187744140625	91695.6015625
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186.11233520507812	70472.921875
186.14752197265625	2959.550537109375
187.0962371826172	24382.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434831
PEPMASS=224.095206
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C8H17NO4S/c1-2-3-4-5-8(10)9-6-7-14(11,12)13/h2-7H2,1H3,(H,9,10)(H,11,12,13)
INCHIAUX=ADFXUGRCALOSKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434831
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434831
SCANS=732
53.002662658691406	20413.4375
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108.01127624511719	945959.0625
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155.9748992919922	7836.00244140625
177.95559692382812	7069.873046875
181.62472534179688	6084.06201171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434832
PEPMASS=246.076874
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C8H17NO4S/c1-2-3-4-5-8(10)9-6-7-14(11,12)13/h2-7H2,1H3,(H,9,10)(H,11,12,13)
INCHIAUX=ADFXUGRCALOSKU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434832
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434832
SCANS=736
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183.157470703125	4333.43505859375
196.15216064453125	10501.2421875
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207.4806365966797	1837.4718017578125
228.178955078125	17939.8984375
229.16268920898438	34715.40234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434833
PEPMASS=218.139021
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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INCHIAUX=QDTXOTAGWQLDHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434833
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434833
SCANS=833
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155.89649963378906	13395.6103515625
156.10203552246094	15469.1796875
200.12794494628906	81212.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434834
PEPMASS=200.127882
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C6:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C10H19NO4/c1-3-4-5-6-8(13)11-9(7(2)12)10(14)15/h7,9,12H,3-6H2,1-2H3,(H,11,13)(H,14,15)
INCHIAUX=QDTXOTAGWQLDHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434834
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434834
SCANS=955
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163.13198852539062	7371.52685546875
172.13307189941406	7078.61767578125
182.1172637939453	343242.75
200.1268768310547	6389.61328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434835
PEPMASS=240.120636
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C10H19NO4/c1-3-4-5-6-8(13)11-9(7(2)12)10(14)15/h7,9,12H,3-6H2,1-2H3,(H,11,13)(H,14,15)
INCHIAUX=QDTXOTAGWQLDHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434835
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434835
SCANS=837
50.78183364868164	1366.90625
53.002681732177734	2020.207275390625
53.039432525634766	1357.0487060546875
55.054649353027344	9765.0498046875
56.04988479614258	15900.11328125
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68.0497817993164	13432.9150390625
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70.0654067993164	988685.5625
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71.08578491210938	239097.96875
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73.07624816894531	15813.81640625
73.58141326904297	1967.8302001953125
77.5307846069336	1588.05419921875
79.05389404296875	1732.4249267578125
80.04962158203125	5454.041015625
81.06990051269531	3892.892333984375
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83.06044006347656	14028.5732421875
84.08087921142578	33742.39453125
84.95976257324219	3638.978515625
85.07611846923828	7439.3212890625
87.79674530029297	2153.380126953125
90.29275512695312	1533.1884765625
96.08079528808594	16951.470703125
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100.07562255859375	56516.0546875
100.11196899414062	1872.6971435546875
101.50237274169922	1859.803955078125
108.08069610595703	9406.77734375
116.1068344116211	35156.05078125
116.11483001708984	1424.8399658203125
125.10723114013672	1138747.75
126.09075927734375	2768.434814453125
128.10682678222656	39788.46875
131.72462463378906	1518.8734130859375
142.04759216308594	13639.9365234375
142.1241455078125	1944.8472900390625
142.13389587402344	13225.4736328125
144.18283081054688	1703.213134765625
146.11769104003906	9197.2744140625
156.1389923095703	1832.945556640625
168.13832092285156	13020.0390625
170.15383911132812	579023.5625
171.14947509765625	2262.466796875
222.11032104492188	2202.150146484375
240.2069091796875	20842.734375
240.23049926757812	1816.5504150390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434836
PEPMASS=216.15956
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C11H21NO3/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)
INCHIAUX=CIXITHNTRDZSKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434836
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434836
SCANS=1285
55.05455780029297	174769.609375
55.802310943603516	119199.6796875
59.013065338134766	398111.28125
59.04950714111328	17955906.0
68.04964447021484	268888.09375
69.03376770019531	2050307.625
71.08572387695312	44352188.0
74.16590118408203	187316.46875
74.16927337646484	266564.125
76.33757781982422	167363.359375
81.06986236572266	360837.53125
86.06001281738281	219821792.0
99.08033752441406	11680002.0
99.09000396728516	216216.40625
100.07555389404297	16071644.0
101.05958557128906	150310848.0
109.37994384765625	155247.046875
118.0860366821289	24539540.0
137.5688018798828	135465.203125
217.6184539794922	153202.765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434837
PEPMASS=453.293052
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C6:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C11H21NO3/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)
INCHIAUX=CIXITHNTRDZSKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434837
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434837
SCANS=1289
50.737571716308594	1795.1934814453125
52.24351501464844	1876.6890869140625
55.83060836791992	1927.87353515625
56.06803894042969	1920.8680419921875
57.16280746459961	2098.276123046875
59.70457458496094	1860.27880859375
75.899169921875	2974.2236328125
100.48670959472656	2250.921142578125
147.27830505371094	2122.98681640625
153.583251953125	2169.3125
207.39390563964844	2644.088623046875
238.14108276367188	801511.625
250.75045776367188	2197.276123046875
319.7050476074219	2170.614501953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434838
PEPMASS=238.141128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C11H21NO3/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)
INCHIAUX=CIXITHNTRDZSKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434838
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434838
SCANS=1292
71.08561706542969	4828.9453125
81.13804626464844	3583.71630859375
84.43949890136719	3663.0810546875
94.0230941772461	11896.150390625
121.06478881835938	6487.9541015625
122.06805419921875	7989.5810546875
123.07085418701172	4484.46630859375
166.8787078857422	4434.68701171875
215.9386444091797	3851.413818359375
219.57708740234375	4096.49462890625
230.60198974609375	3940.607666015625
238.14111328125	62648.12109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434839
PEPMASS=431.311142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C6:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C11H21NO3/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)
INCHIAUX=CIXITHNTRDZSKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434839
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434839
SCANS=1288
53.00273895263672	9529.2763671875
55.01836395263672	6592.95947265625
55.05467987060547	5442.693359375
57.490028381347656	6196.333984375
59.010581970214844	4592.51220703125
59.013214111328125	19624.91015625
59.04953384399414	421502.25
65.49478912353516	7100.41064453125
68.04985046386719	6998.60986328125
69.03375244140625	60877.140625
71.08575439453125	1557913.0
74.16897583007812	9029.400390625
81.06964874267578	8609.4931640625
85.99591827392578	5832.15234375
86.06001281738281	11721089.0
90.9769287109375	7784.412109375
99.080322265625	777233.875
100.07554626464844	958451.75
101.0595703125	5047222.0
118.08604431152344	2731009.5
121.86231231689453	5574.90673828125
129.29678344726562	6487.91455078125
141.1878204345703	6246.5615234375
181.50917053222656	5520.5361328125
184.13287353515625	19715.322265625
216.1590118408203	69312.6484375
225.45782470703125	6987.701171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434840
PEPMASS=233.185791
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C6:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C11H21NO3/c1-4-5-6-7-9(13)12-10(8(2)3)11(14)15/h8,10H,4-7H2,1-3H3,(H,12,13)(H,14,15)
INCHIAUX=CIXITHNTRDZSKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434840
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434840
SCANS=1028
53.00265884399414	1815.4849853515625
56.04712677001953	1524.46435546875
56.049903869628906	40727.984375
57.053287506103516	15088.34375
60.045005798339844	7257.7470703125
71.0818099975586	3107.080322265625
71.08575439453125	64388.69140625
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74.06021118164062	56906.23828125
75.0572280883789	2225.341552734375
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75.0634994506836	23756.013671875
84.0446548461914	1777.9876708984375
88.03926086425781	5698.53271484375
88.07593536376953	1800.1339111328125
89.04258728027344	2179.977294921875
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100.08381652832031	5442.28076171875
102.05486297607422	16257.5712890625
103.05220031738281	1287.428466796875
103.05811309814453	7344.0654296875
106.64643859863281	1266.654296875
116.07046508789062	40010.828125
117.06639099121094	2829.563720703125
117.07392883300781	25838.396484375
134.08102416992188	21704.279296875
135.08460998535156	15119.83203125
148.33091735839844	1334.78662109375
155.12576293945312	4641.17919921875
160.55548095703125	1540.8775634765625
215.14813232421875	2517.57177734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434842
PEPMASS=290.115112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=dopamine-C6:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCC1=CC(O)=C(O)C=C1)=O
INCHI=InChI=1S/C14H21NO3/c1-2-3-4-5-14(18)15-9-8-11-6-7-12(16)13(17)10-11/h6-7,10,16-17H,2-5,8-9H2,1H3,(H,15,18)
INCHIAUX=ODJNGBZDRBDOLJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434842
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434842
SCANS=1820
53.00249481201172	3258.29345703125
53.64756393432617	1419.1513671875
55.01836013793945	2560.75048828125
55.054500579833984	1562.6279296875
65.22234344482422	1438.5867919921875
71.08576965332031	72582.953125
72.08098602294922	2363.2548828125
75.32368469238281	1684.3016357421875
79.37232971191406	1667.1737060546875
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110.05965423583984	2446.69775390625
112.90267944335938	1718.875
130.08642578125	2805.247802734375
131.08920288085938	2224.220703125
137.49166870117188	1853.3995361328125
138.0547637939453	36488.6015625
146.8514862060547	1748.4881591796875
173.71420288085938	1905.3741455078125
174.03146362304688	27490.525390625
192.04190063476562	661493.4375
192.1818084716797	1672.7060546875
256.6129150390625	2135.911865234375
312.5759582519531	1799.10400390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434843
PEPMASS=202.143569
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-6-9(12)11-8-5-7-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=WUAJQJDAIPOEPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434843
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434843
SCANS=1225
53.002681732177734	46653.71875
53.62788009643555	12470.6806640625
54.01058578491211	17395.783203125
55.018287658691406	63275.4921875
55.05460739135742	84588.4609375
57.02186584472656	15073.119140625
59.01301193237305	18433.99609375
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71.08574676513672	19464194.0
81.06983184814453	209674.34375
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86.06000518798828	36961.43359375
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99.08036041259766	5040808.5
104.07046508789062	33072518.0
115.56420135498047	16924.810546875
126.1276626586914	43626.9921875
142.1223602294922	100115.109375
155.7137451171875	16930.078125
156.13815307617188	338822.9375
161.29998779296875	14978.7099609375
166.7401885986328	35201.359375
170.11672973632812	19442.19921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434844
PEPMASS=224.125586
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-6-9(12)11-8-5-7-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=WUAJQJDAIPOEPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434844
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434844
SCANS=1238
55.37213897705078	1005.100830078125
58.06546401977539	3147.05029296875
60.081172943115234	1591.9554443359375
67.85233306884766	1107.0677490234375
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165.05477905273438	3334.63134765625
177.9561767578125	6436.2294921875
224.1273193359375	4932.09765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434845
PEPMASS=210.16005
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCC1=NC=CN1)=O
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INCHIAUX=VNJMXQMPKVZXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434845
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434845
SCANS=679
54.03424835205078	282395.0625
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209.75709533691406	171599.578125
210.15988159179688	14411740.0
216.18862915039062	143257.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434846
PEPMASS=441.294483
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C6:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)14-7-6-10-12-8-9-13-10/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=VNJMXQMPKVZXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434846
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434846
SCANS=691
52.29302215576172	1871.1834716796875
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134.58676147460938	2280.160888671875
172.07518005371094	8856.88671875
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182.7992401123047	2201.13037109375
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232.14202880859375	1106427.5
248.08363342285156	12241.1572265625
265.11114501953125	5626.64501953125
313.74053955078125	2368.72998046875
360.1504211425781	2597.945556640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434847
PEPMASS=232.141953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)14-7-6-10-12-8-9-13-10/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=VNJMXQMPKVZXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434847
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434847
SCANS=682
51.75602722167969	3524.470703125
55.01835632324219	3057.54931640625
69.0844497680664	6717.2978515625
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88.07553100585938	3330.4326171875
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117.07388305664062	397288.21875
117.11004638671875	25346.564453125
118.21788787841797	4536.5927734375
133.0968780517578	28446.498046875
134.10060119628906	29278.470703125
168.13905334472656	6947.37841796875
168.15704345703125	3888.907470703125
169.1414337158203	41907.6015625
215.1472625732422	12046.576171875
227.56356811523438	3447.50732421875
232.14181518554688	96264.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434848
PEPMASS=419.312458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C6:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C11H19N3O/c1-2-3-4-5-11(15)14-7-6-10-12-8-9-13-10/h8-9H,2-7H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=VNJMXQMPKVZXSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434848
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434848
SCANS=693
52.30860900878906	1503.2548828125
58.36418151855469	1685.5712890625
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112.08684539794922	430437.5
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156.13824462890625	19165.00390625
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233.14544677734375	3671.337646484375
247.10765075683594	9191.865234375
249.63949584960938	1771.0377197265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434849
PEPMASS=244.238411
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C6:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17)
INCHIAUX=JIORLZJEGXULKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434849
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434849
SCANS=442
55.05473709106445	70496.0703125
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226.2271728515625	70653.3125
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244.2380828857422	2593722.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434850
PEPMASS=266.220361
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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NAME=spermidine-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C13H29N3O/c1-2-3-4-8-13(17)16-12-6-5-10-15-11-7-9-14/h15H,2-12,14H2,1H3,(H,16,17)
INCHIAUX=JIORLZJEGXULKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434850
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434850
SCANS=319
56.760406494140625	1329.026123046875
62.397117614746094	1030.7801513671875
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180.9942626953125	5802.74560546875
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192.0102996826172	6860.9560546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434851
PEPMASS=260.149248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=KBQSJBFOBVSBKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434851
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434851
SCANS=1100
51.023406982421875	5997.12060546875
51.61198043823242	5787.44921875
53.00251007080078	8966.1435546875
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104.63998413085938	6011.421875
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162.075927734375	1209578.375
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215.30435180664062	7291.94873046875
219.14730834960938	7336.0546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434852
PEPMASS=242.138584
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=KBQSJBFOBVSBKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434852
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434852
SCANS=891
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172.84304809570312	1249.5782470703125
198.62452697753906	1316.9957275390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434853
PEPMASS=282.133641
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A3_54_C6_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C6:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C12H21NO5/c1-2-3-4-7-10(14)13-9(12(17)18)6-5-8-11(15)16/h9H,2-8H2,1H3,(H,13,14)(H,15,16)(H,17,18)
INCHIAUX=KBQSJBFOBVSBKQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434853
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434853
SCANS=1066
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166.0497283935547	26424.626953125
167.03375244140625	735080.625
184.0601806640625	16632.48046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434854
PEPMASS=244.190611
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-12(15)14-11(13(16)17)9-10(2)3/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)
INCHIAUX=RRRLZGGTXIZFFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434854
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434854
SCANS=2395
53.00249481201172	42596.80859375
55.054561614990234	72501.8515625
56.050018310546875	60425.703125
57.07029724121094	4403909.0
57.2791633605957	33892.75
67.05445098876953	131832.8125
69.0699691772461	228988.125
85.10123443603516	9287206.0
86.09642791748047	92398792.0
95.08543395996094	1293174.75
97.06477355957031	64516.828125
97.98458862304688	39992.4375
113.095947265625	2514705.75
132.10174560546875	14042387.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434855
PEPMASS=226.179972
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C7:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-12(15)14-11(13(16)17)9-10(2)3/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)
INCHIAUX=RRRLZGGTXIZFFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434855
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434855
SCANS=2398
53.00269317626953	3365.960693359375
53.373226165771484	1115.6953125
55.01837158203125	3793.53125
55.5413818359375	1359.39990234375
55.81956100463867	1414.568115234375
57.07028579711914	31510.849609375
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73.06490325927734	4251.13818359375
84.95957946777344	3372.725830078125
85.10122680664062	98713.3828125
86.09645080566406	1579687.625
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113.09600067138672	39569.9921875
116.0181655883789	1344.6546630859375
117.97979736328125	1812.6866455078125
142.05718994140625	1620.8990478515625
191.93177795410156	1519.538330078125
218.0918731689453	1296.6785888671875
231.3504180908203	1466.70947265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434856
PEPMASS=266.172394
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C7:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-12(15)14-11(13(16)17)9-10(2)3/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)
INCHIAUX=RRRLZGGTXIZFFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434856
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434856
SCANS=2402
59.830238342285156	1802.1544189453125
77.22631072998047	2424.716552734375
80.608154296875	1924.2279052734375
92.4480972290039	1918.3155517578125
108.07860565185547	2554.015869140625
119.96713256835938	2061.107666015625
125.21770477294922	2131.03076171875
135.73941040039062	2272.4990234375
136.8829803466797	2037.5216064453125
153.11819458007812	2376.4375
154.0839385986328	10125.17578125
266.1737976074219	4077.197021484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434857
PEPMASS=487.373753
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C7:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-12(15)14-11(13(16)17)9-10(2)3/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)
INCHIAUX=RRRLZGGTXIZFFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434857
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434857
SCANS=2397
50.976043701171875	2148.805908203125
53.00271224975586	15080.6787109375
54.0106315612793	3142.239501953125
55.018341064453125	8979.0791015625
55.054710388183594	2703.3544921875
57.070308685302734	187834.546875
60.52226257324219	2570.578369140625
60.52504348754883	4091.043701171875
67.05445861816406	3309.435302734375
68.94781494140625	2537.16845703125
69.07018280029297	8544.58203125
74.09661102294922	3574.71435546875
81.91993713378906	2519.32373046875
85.1012191772461	611708.0
86.09642028808594	5172967.0
95.08539581298828	54565.484375
113.0959243774414	313338.6875
119.66717529296875	2757.43896484375
129.79449462890625	2590.42236328125
132.1017303466797	2014581.125
156.34115600585938	3165.01123046875
198.18467712402344	11354.0283203125
315.7304992675781	2674.5205078125
326.3456115722656	3034.13427734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434858
PEPMASS=261.217028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C7:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-12(15)14-11(13(16)17)9-10(2)3/h10-11H,4-9H2,1-3H3,(H,14,15)(H,16,17)
INCHIAUX=RRRLZGGTXIZFFB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434858
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434858
SCANS=1205
53.00265121459961	4669.4033203125
54.01062774658203	1779.0643310546875
55.018245697021484	3712.665771484375
57.07029342651367	85236.7578125
57.07316207885742	4468.3046875
59.80849838256836	1581.4134521484375
60.56834411621094	1530.71240234375
62.98211669921875	8913.1220703125
67.05457305908203	2548.023193359375
68.0496597290039	6040.56201171875
69.03373718261719	43294.36328125
69.0373306274414	2889.582275390625
69.07003784179688	1515.58837890625
72.66728210449219	1647.978515625
73.52738189697266	1599.880126953125
74.09636688232422	2716.05029296875
84.04450225830078	3764.154541015625
85.1012191772461	305469.03125
86.06004333496094	2960660.75
87.04400634765625	314472.9375
87.7696533203125	1837.7314453125
95.08541107177734	35418.89453125
100.17566680908203	1961.7525634765625
104.07047271728516	628961.0625
113.09593963623047	163233.3125
130.04962158203125	3276.011474609375
130.12196350097656	1857.1923828125
131.0533905029297	1908.76318359375
160.0756072998047	2076.439208984375
216.1593017578125	5397.90380859375
283.3246765136719	1949.5338134765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434859
PEPMASS=278.175028
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C16H23NO3/c1-2-3-4-8-11-15(18)17-14(16(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=QDKWCSMAZVQAQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434859
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434859
SCANS=2576
50.015621185302734	53799.90625
51.0233039855957	51730.59375
53.114837646484375	44484.546875
57.07028579711914	3818943.25
59.93095016479492	38630.09375
63.02352523803711	52087.6328125
65.2119369506836	50958.23046875
67.05461120605469	141117.4375
69.06999969482422	78209.0625
77.03884887695312	238233.828125
78.0467529296875	56495.59375
79.05431365966797	263931.5
85.10120391845703	7261783.0
91.05394744873047	445666.0
93.06990814208984	702020.875
95.0494155883789	183188.109375
95.0854721069336	1071435.25
103.05406951904297	3377845.25
107.04899597167969	1677967.0
113.09603118896484	1713725.75
116.1463851928711	57435.13671875
120.08063507080078	151237824.0
131.0489501953125	5100896.0
148.07508850097656	110778.1953125
149.0595245361328	2302014.25
158.5931396484375	55919.953125
166.0860595703125	10497219.0
223.1546630859375	61207.5390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434860
PEPMASS=260.164445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C7:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C16H23NO3/c1-2-3-4-8-11-15(18)17-14(16(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=QDKWCSMAZVQAQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434860
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434860
SCANS=2580
57.06812286376953	1161.9525146484375
57.0703239440918	13146.880859375
58.11501693725586	1351.7723388671875
66.61975860595703	1214.9482421875
70.28118133544922	1507.692626953125
71.08565521240234	4127.5546875
71.41206359863281	1291.2322998046875
79.05445861816406	1578.16015625
81.09134674072266	5759.48193359375
81.09586334228516	2140.710205078125
85.1011962890625	34810.8046875
88.81925201416016	1547.4395751953125
91.05390167236328	4410.17919921875
92.79196166992188	1640.018310546875
93.06981658935547	10552.3056640625
95.04914093017578	1915.9764404296875
95.08528900146484	3592.697998046875
97.06564331054688	1547.587890625
103.05406951904297	35449.95703125
107.04901123046875	3070.48388671875
113.09595489501953	14447.4443359375
117.0694351196289	2595.62744140625
118.0737075805664	2618.8681640625
120.08065032958984	1306747.625
131.0489501953125	3027.840087890625
140.4949951171875	1842.1524658203125
144.06393432617188	2549.6015625
144.08065795898438	96207.0625
145.0841064453125	141969.8125
149.46322631835938	1626.9154052734375
177.71612548828125	1581.4356689453125
243.15638732910156	2278.850341796875
272.2793273925781	1648.7210693359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434861
PEPMASS=300.156665
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C7:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C16H23NO3/c1-2-3-4-8-11-15(18)17-14(16(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=QDKWCSMAZVQAQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434861
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434861
SCANS=2583
53.72998809814453	2242.119873046875
59.501625061035156	1967.3817138671875
70.99823760986328	1946.9539794921875
76.1582260131836	2639.897216796875
84.38043975830078	2037.1153564453125
89.0597915649414	9774.3095703125
89.84770202636719	2056.681396484375
97.3340072631836	2323.155029296875
120.08106231689453	5795.06005859375
144.08091735839844	3107.866455078125
158.35487365722656	2422.865234375
166.2878875732422	2327.425537109375
188.06790161132812	22921.212890625
207.73631286621094	2658.20947265625
238.53469848632812	2801.938720703125
315.68841552734375	2351.789306640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434862
PEPMASS=555.342322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C7:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C16H23NO3/c1-2-3-4-8-11-15(18)17-14(16(19)20)12-13-9-6-5-7-10-13/h5-7,9-10,14H,2-4,8,11-12H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=QDKWCSMAZVQAQF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434862
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434862
SCANS=2578
53.0026741027832	12757.5927734375
53.99782180786133	3185.741455078125
55.018192291259766	6305.9560546875
57.070316314697266	150894.625
61.647281646728516	2494.6005859375
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69.07000732421875	3485.305419921875
74.09650421142578	5215.98583984375
77.03883361816406	8931.4736328125
79.0543212890625	8354.3408203125
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91.05352020263672	19094.4453125
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95.04911804199219	6749.85498046875
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103.05406188964844	112634.625
107.04893493652344	47262.20703125
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138.5586700439453	3071.93994140625
148.07534790039062	6452.2734375
149.05955505371094	159575.90625
156.27540588378906	2937.2353515625
166.08612060546875	1754562.0
167.0702362060547	5268.95654296875
220.905029296875	3320.100341796875
347.0653991699219	3521.125244140625
409.1590270996094	2966.408935546875
426.1482238769531	3393.349609375
584.01904296875	2966.726318359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434863
PEPMASS=218.138592
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C10H19NO4/c1-2-3-4-5-6-9(13)11-8(7-12)10(14)15/h8,12H,2-7H2,1H3,(H,11,13)(H,14,15)
INCHIAUX=OQVZMSFZPLEVSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434863
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434863
SCANS=944
50.55556106567383	11223.7939453125
55.018333435058594	17763.9296875
55.05461502075195	23837.341796875
57.07030487060547	2480866.0
60.044769287109375	16148764.0
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84.08098602294922	15760.517578125
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106.04976654052734	15234733.0
113.09593200683594	1405557.5
126.12738037109375	149526.203125
139.91360473632812	17160.419921875
154.12245178222656	380478.375
200.12786865234375	164776.515625
201.1118927001953	54897.22265625
235.5284881591797	22255.4375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434864
PEPMASS=232.154295
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=TXIMRMDTVSVYNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434864
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434864
SCANS=978
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167.24169921875	30235.111328125
168.13807678222656	1255896.5
196.1328125	146470.6875
214.1434783935547	545944.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434865
PEPMASS=214.143617
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C7:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHI=InChI=1S/C11H21NO4/c1-3-4-5-6-7-9(14)12-10(8(2)13)11(15)16/h8,10,13H,3-7H2,1-2H3,(H,12,14)(H,15,16)
INCHIAUX=TXIMRMDTVSVYNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434865
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434865
SCANS=979
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112.11210632324219	28278.138671875
113.095947265625	417115.21875
113.98584747314453	8910.4853515625
124.98160552978516	7614.6689453125
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168.13819885253906	487980.0625
168.52938842773438	8841.869140625
194.1599884033203	8384.1123046875
196.08633422851562	7737.59814453125
196.13302612304688	37481.921875
198.10484313964844	6931.091796875
214.1436309814453	222349.234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434866
PEPMASS=254.13623
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C7:0 [M+Na]+
PI=Dorrestein
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INCHIAUX=TXIMRMDTVSVYNT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434866
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434866
SCANS=1059
53.00275802612305	2073.339599609375
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233.5489044189453	1971.2265625
254.1344757080078	4764.849609375
254.22232055664062	17075.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434867
PEPMASS=317.186122
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=SWXJBMVLNIWPHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434867
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434867
SCANS=2498
52.87158966064453	45088.98828125
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253.16929626464844	243548.0
271.1805114746094	107804.96875
300.1589660644531	81336.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434868
PEPMASS=655.34602
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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INCHIAUX=SWXJBMVLNIWPHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434868
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434868
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434869
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
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INCHIAUX=SWXJBMVLNIWPHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434869
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434869
SCANS=2499
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292.55499267578125	4452.7138671875
312.185546875	4429.32470703125
339.1670227050781	8305.615234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434870
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=SWXJBMVLNIWPHH-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434870
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434870
SCANS=2507
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394.1979064941406	4982.16845703125
564.5591430664062	5987.3642578125
653.83251953125	4946.56494140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434871
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
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INCHIAUX=OYZJVWKEFSIJKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434871
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434871
SCANS=1485
53.0026969909668	29157.384765625
57.070274353027344	1439409.625
65.03900146484375	52675.671875
67.05453491210938	47662.16015625
69.0701904296875	31896.841796875
77.03889465332031	57362.32421875
83.50770568847656	17885.177734375
85.10115814208984	2552465.0
88.9623794555664	16784.6328125
91.05406951904297	2526327.0
93.06973266601562	40755.37109375
95.04887390136719	428814.5
95.08531951904297	356118.65625
98.13914489746094	16634.58203125
103.05400848388672	92760.5390625
107.04883575439453	84854.40625
108.08060455322266	32339.875
109.06478118896484	120677.1953125
113.0958251953125	629728.0625
114.11019897460938	22957.37109375
118.06462860107422	131478.1875
119.04895782470703	6347361.0
121.06431579589844	214990.453125
123.04379272460938	8487290.0
136.07545471191406	38297576.0
137.0594482421875	122654.25
147.04376220703125	4944060.5
151.29522705078125	26434.83984375
165.05438232421875	14118727.0
182.08084106445312	1756473.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434872
PEPMASS=316.151492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C7:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C16H23NO4/c1-2-3-4-5-6-15(19)17-14(16(20)21)11-12-7-9-13(18)10-8-12/h7-10,14,18H,2-6,11H2,1H3,(H,17,19)(H,20,21)
INCHIAUX=OYZJVWKEFSIJKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434872
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434872
SCANS=1498
50.93388366699219	1786.8359375
52.99317932128906	2011.8475341796875
53.909698486328125	1847.7967529296875
55.45560073852539	1895.321533203125
57.27985382080078	2042.5196533203125
67.68307495117188	2061.4375
82.10549926757812	2946.004638671875
84.90260314941406	2139.98828125
107.47496795654297	2273.5546875
113.93831634521484	2466.78271484375
127.18944549560547	2068.826416015625
139.63421630859375	2623.68017578125
150.847412109375	2315.359375
155.05482482910156	2380.145263671875
204.0627899169922	7953.8515625
236.86830139160156	2642.099609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434873
PEPMASS=587.331995
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C7:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C16H23NO4/c1-2-3-4-5-6-15(19)17-14(16(20)21)11-12-7-9-13(18)10-8-12/h7-10,14,18H,2-6,11H2,1H3,(H,17,19)(H,20,21)
INCHIAUX=OYZJVWKEFSIJKT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434873
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434873
SCANS=1500
50.05006790161133	2227.1796875
53.002681732177734	7270.5888671875
53.37310791015625	2479.810546875
55.0182991027832	3974.205322265625
57.07028579711914	47563.96875
63.31011199951172	2295.37060546875
65.03883361816406	2576.00390625
73.97693634033203	2259.93798828125
74.09651184082031	3023.18408203125
77.03864288330078	2971.9521484375
82.27128601074219	2377.193603515625
85.1011962890625	116776.9375
90.30734252929688	2549.70654296875
91.05414581298828	55465.48046875
93.07003021240234	2224.553466796875
95.04905700683594	11293.919921875
95.08541107177734	15549.66015625
107.04859924316406	3780.513427734375
109.0650863647461	2818.671875
113.09577941894531	47096.51171875
118.06541442871094	3499.03515625
119.04901123046875	157167.140625
121.06452941894531	5297.71240234375
123.0438461303711	214731.421875
131.22195434570312	2576.5107421875
136.07554626464844	1769367.375
147.0438690185547	155666.890625
147.05604553222656	5258.18359375
165.0544891357422	1024043.1875
182.08094787597656	368528.6875
204.3875274658203	3890.634521484375
211.628662109375	2396.27587890625
265.2103271484375	2628.083740234375
272.1221618652344	3434.07177734375
344.20953369140625	3047.310546875
382.289794921875	2984.47412109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434874
PEPMASS=273.196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C17H24N2O/c1-2-3-4-5-10-17(20)18-12-11-14-13-19-16-9-7-6-8-15(14)16/h6-9,13,19H,2-5,10-12H2,1H3,(H,18,20)
INCHIAUX=KZBBIEIJSXSFOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434874
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434874
SCANS=3196
55.01831817626953	1907899.875
55.05455780029297	610978.875
57.06754684448242	446583.03125
57.07025146484375	5484292.5
61.0828742980957	220138.90625
65.03865051269531	291053.21875
67.05426788330078	364529.25
69.06983184814453	415941.46875
77.03846740722656	506457.96875
83.08538818359375	762564.1875
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88.07560729980469	1029973.875
89.03846740722656	598487.4375
91.05393981933594	1419670.0
95.0850830078125	1291822.375
103.0536880493164	643604.3125
111.0801010131836	1468301.625
113.09584045410156	2842100.75
115.05399322509766	2876818.75
116.04911041259766	469889.78125
117.05744934082031	1477678.625
117.06969451904297	15674719.0
118.06478881835938	1605747.875
127.05388641357422	514187.90625
128.0491180419922	636308.9375
128.06211853027344	226861.890625
130.06509399414062	471401.65625
130.1224822998047	9169528.0
132.0805206298828	4459275.5
142.0662384033203	290360.78125
143.07284545898438	7239850.0
144.08055114746094	869053568.0
145.0641632080078	3115478.25
155.05967712402344	1501338.625
156.13841247558594	3392773.5
158.0962677001953	639742.9375
159.09152221679688	355410.625
161.1069793701172	1168038.75
168.08090209960938	475391.375
172.07557678222656	5458842.0
182.09608459472656	553148.0
186.0912628173828	292332.03125
200.10565185546875	430424.8125
238.1585693359375	527872.375
256.16925048828125	6309192.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434875
PEPMASS=567.366291
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C7:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C17H24N2O/c1-2-3-4-5-10-17(20)18-12-11-14-13-19-16-9-7-6-8-15(14)16/h6-9,13,19H,2-5,10-12H2,1H3,(H,18,20)
INCHIAUX=KZBBIEIJSXSFOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434875
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434875
SCANS=3194
52.13788986206055	2517.8232421875
57.5875244140625	2307.81787109375
60.9986457824707	2752.23681640625
64.1697998046875	2704.22998046875
66.6409683227539	2245.400146484375
74.43621826171875	2682.220947265625
81.35391998291016	2746.322265625
86.36205291748047	2549.83056640625
90.97659301757812	17310.576171875
95.09611511230469	2614.204833984375
109.7066421508789	3126.62646484375
115.3327407836914	2349.087646484375
115.53712463378906	2841.869873046875
150.91741943359375	2701.283935546875
180.11598205566406	2978.16162109375
295.17779541015625	511134.71875
373.3921813964844	2923.304931640625
396.91162109375	3040.53466796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434876
PEPMASS=295.177703
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C7:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C17H24N2O/c1-2-3-4-5-10-17(20)18-12-11-14-13-19-16-9-7-6-8-15(14)16/h6-9,13,19H,2-5,10-12H2,1H3,(H,18,20)
INCHIAUX=KZBBIEIJSXSFOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434876
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434876
SCANS=3204
50.360191345214844	8352.4931640625
65.64966583251953	8115.23095703125
73.0746078491211	8770.8369140625
77.71876525878906	8273.8623046875
90.9765625	20800.48828125
106.04805755615234	11164.115234375
160.7789764404297	9596.1318359375
165.07847595214844	11744.3544921875
209.07290649414062	10434.7666015625
233.6614990234375	10284.07421875
295.1766052246094	47511.08203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434877
PEPMASS=545.384203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C7:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C17H24N2O/c1-2-3-4-5-10-17(20)18-12-11-14-13-19-16-9-7-6-8-15(14)16/h6-9,13,19H,2-5,10-12H2,1H3,(H,18,20)
INCHIAUX=KZBBIEIJSXSFOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434877
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434877
SCANS=3192
50.01543426513672	41475.24609375
51.02339553833008	50504.02734375
55.01814651489258	207537.34375
55.05451583862305	84302.984375
57.070274353027344	754199.75
63.02284240722656	45754.61328125
69.06976318359375	49092.66015625
70.23546600341797	40198.3203125
73.14215850830078	35132.91015625
77.03833770751953	80275.421875
83.08551788330078	103396.6328125
85.10115814208984	2481780.0
88.0754623413086	165182.328125
89.0386734008789	95685.546875
89.27278900146484	45236.3828125
91.05413818359375	169322.703125
95.08499145507812	321007.78125
103.05361938476562	95199.8671875
111.08030700683594	398108.96875
113.0958251953125	1071184.25
115.05403900146484	407427.40625
116.04875946044922	52455.0625
117.05760192871094	223680.21875
117.06966400146484	1625312.625
117.07754516601562	97423.296875
118.06449127197266	312251.28125
121.16974639892578	54763.1328125
128.04901123046875	93888.3828125
128.0609588623047	56082.765625
130.06471252441406	66523.0
130.1224822998047	2883051.25
132.0804901123047	946519.6875
142.06298828125	54765.15234375
143.07296752929688	865481.0
144.0805206298828	217300608.0
145.06411743164062	323685.34375
155.0597381591797	120683.3984375
156.1381378173828	1210343.25
159.09112548828125	76592.171875
161.10699462890625	2731276.75
172.07569885253906	804262.0625
186.09149169921875	91150.21875
200.10552978515625	66555.578125
228.1724853515625	48183.83203125
238.15847778320312	97894.3125
244.16998291015625	123770.1640625
256.169189453125	5079635.0
273.1950988769531	104816.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434878
PEPMASS=311.151647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C7:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C17H24N2O/c1-2-3-4-5-10-17(20)18-12-11-14-13-19-16-9-7-6-8-15(14)16/h6-9,13,19H,2-5,10-12H2,1H3,(H,18,20)
INCHIAUX=KZBBIEIJSXSFOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434878
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434878
SCANS=3176
55.0182991027832	38039.453125
55.054664611816406	10796.7578125
57.07033157348633	3284.174560546875
72.0810317993164	42634.62109375
75.79547882080078	1455.4287109375
78.28121948242188	1464.4422607421875
83.08565521240234	7814.89794921875
85.1011734008789	3077.737548828125
101.1298828125	1395.571044921875
103.23091888427734	1475.909912109375
108.65867614746094	1423.1741943359375
111.08033752441406	73236.1328125
113.09585571289062	4671.61376953125
116.84510040283203	1243.7432861328125
128.107421875	3012.99755859375
140.1064910888672	2207.454345703125
169.5015411376953	1533.0633544921875
182.15380859375	82394.0
184.16920471191406	22031.259765625
184.18247985839844	1776.8143310546875
199.18023681640625	8568.3486328125
201.19581604003906	2474.32861328125
209.11666870117188	3366.440673828125
213.200927734375	1607.477294921875
256.1652526855469	1539.8665771484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434879
PEPMASS=202.143508
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(12)11-8(2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
INCHIAUX=YJUFKIPTTMRNGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434879
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434879
SCANS=1221
51.572940826416016	10482.7197265625
53.00260925292969	64098.2265625
53.931983947753906	9559.2392578125
54.01066970825195	12577.4052734375
54.21774673461914	9754.73046875
55.01822280883789	27421.408203125
55.054744720458984	20887.701171875
57.03388977050781	12365.0224609375
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69.07020568847656	88406.875
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85.10121154785156	6870569.5
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95.08540344238281	873333.3125
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97.93754577636719	11475.2138671875
104.07051086425781	32776.83984375
112.1119155883789	19263.47265625
112.8690414428711	11372.2509765625
113.09593200683594	1720716.625
168.5282440185547	12097.7138671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434880
PEPMASS=224.125533
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C7:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C10H19NO3/c1-3-4-5-6-7-9(12)11-8(2)10(13)14/h8H,3-7H2,1-2H3,(H,11,12)(H,13,14)
INCHIAUX=YJUFKIPTTMRNGB-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434880
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434880
SCANS=1224
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224.12643432617188	1661.5299072265625
224.1758575439453	3604.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434881
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INCHIAUX=YPCASTMKDJIXPW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434881
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434881
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279.647216796875	128968.59375
287.2074279785156	2634630.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434882
PEPMASS=309.191833
CHARGE=1
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434882
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434882
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434883
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INCHIAUX=MDFDYZOUSZMODD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434883
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434883
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434884
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434884
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434884
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434885
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
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PUBMED=N/A
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USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434885
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00011434886
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434886
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434887
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
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INCHIAUX=LWOIGFPHXMFXHF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434887
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434887
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434888
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434889
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SPECTRUMID=CCMSLIB00011434889
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434890
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434890
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434890
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281.17547607421875	3354.31005859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434891
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434891
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434891
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297.2654724121094	5847.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434892
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434892
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434893
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434895
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434895
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434895
SCANS=746
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268.1651306152344	210768.390625
270.37994384765625	132516.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434896
PEPMASS=250.155301
CHARGE=1
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INCHIAUX=RIKIPRZAYQHBIV-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434896
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434896
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250.1656951904297	3017.28369140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434897
PEPMASS=290.147243
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
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INCHIAUX=RIKIPRZAYQHBIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434897
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434897
SCANS=748
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178.05850219726562	285783.9375
244.14231872558594	2340.2900390625
290.14776611328125	4585.91455078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434898
PEPMASS=259.201351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
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INCHIAUX=RKGFAOMXVFOENP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434898
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434898
SCANS=818
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272.6114501953125	36166.05859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434899
PEPMASS=281.183157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C7:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C13H26N2O3/c1-2-3-4-5-9-12(16)15-11(13(17)18)8-6-7-10-14/h11H,2-10,14H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=RKGFAOMXVFOENP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434899
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434899
SCANS=826
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273.5531921386719	1865.4681396484375
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434900
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
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PI=Dorrestein
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SMILES=CCCCCCC(NC(CCSC)C(O)=O)=O
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INCHIAUX=OVCZDJOQWSUGCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434900
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434900
SCANS=1840
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214.14341735839844	1491499.875
256.04266357421875	52436.6640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434901
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
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INCHIAUX=OVCZDJOQWSUGCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434901
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434901
SCANS=1838
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207.68067932128906	1512.529296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434902
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
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INCHIAUX=OVCZDJOQWSUGCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434902
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434902
SCANS=1844
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217.8078155517578	1387.283935546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434903
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
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INCHIAUX=CPMMZCNAKNTGCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434903
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434903
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245.1844482421875	62541.02734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434904
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C7:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C12H24N2O3/c1-2-3-4-5-8-11(15)14-10(12(16)17)7-6-9-13/h10H,2-9,13H2,1H3,(H,14,15)(H,16,17)
INCHIAUX=CPMMZCNAKNTGCG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434904
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434904
SCANS=1135
51.72870635986328	1269.007568359375
53.00259017944336	5644.455078125
55.018253326416016	6434.07763671875
55.05463409423828	5917.95654296875
55.7508659362793	1389.451416015625
57.070289611816406	50440.015625
63.408653259277344	1856.9888916015625
65.67030334472656	1363.9576416015625
69.03376770019531	3054.190673828125
69.07015228271484	2286.75927734375
70.06533813476562	754306.625
78.11997985839844	1313.4698486328125
79.86833190917969	1464.709228515625
81.96942901611328	1763.20068359375
85.1011734008789	146483.40625
87.09162139892578	25917.46484375
90.97634887695312	7033.859375
95.08543395996094	21088.19921875
97.0759506225586	72809.4296875
98.05992889404297	52325.984375
99.0676498413086	2327.837646484375
103.89751434326172	1969.59814453125
112.11187744140625	48186.921875
113.09593200683594	55042.921875
115.0864486694336	1552285.25
119.57424926757812	1743.654052734375
130.1221160888672	2526.7685546875
161.23123168945312	1813.4544677734375
176.3461151123047	1439.1943359375
181.16983032226562	27854.537109375
209.1646270751953	19888.71484375
223.0104522705078	3391.4267578125
245.65493774414062	1597.3687744140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434905
PEPMASS=238.1108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C9H19NO4S/c1-2-3-4-5-6-9(11)10-7-8-15(12,13)14/h2-8H2,1H3,(H,10,11)(H,12,13,14)
INCHIAUX=YWMTYMZSKPQFCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434905
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434905
SCANS=858
50.293601989746094	11943.28125
53.002681732177734	40229.6953125
54.010581970214844	12006.3408203125
55.018375396728516	22151.69921875
55.0504264831543	10744.271484375
55.05479049682617	18335.12890625
57.033966064453125	14230.9755859375
57.07030487060547	2499623.5
64.96942901611328	15034.2685546875
65.79829406738281	10687.5927734375
67.05450439453125	85797.28125
69.07000732421875	67635.703125
85.10121154785156	4335283.0
93.07009887695312	19267.92578125
95.06046295166016	27975.62109375
95.08040618896484	12610.9833984375
95.08543395996094	672762.5
108.01127624511719	3212026.0
108.99534606933594	48383.00390625
113.09595489501953	881303.8125
126.02179718017578	21598910.0
144.03317260742188	16894.888671875
156.1385498046875	89340.1796875
238.13365173339844	614398.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434906
PEPMASS=260.092505
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C7:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C9H19NO4S/c1-2-3-4-5-6-9(11)10-7-8-15(12,13)14/h2-8H2,1H3,(H,10,11)(H,12,13,14)
INCHIAUX=YWMTYMZSKPQFCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434906
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434906
SCANS=862
54.75527572631836	1132.1298828125
57.07013702392578	4016.66943359375
58.073463439941406	1811.123046875
62.580745697021484	1257.765869140625
70.0653076171875	2333.49267578125
81.07015228271484	1826.035400390625
83.71744537353516	1320.24658203125
83.96572875976562	1349.5443115234375
84.04413604736328	1911.8629150390625
84.08080291748047	181671.765625
84.27686309814453	1196.7283935546875
85.0782241821289	4685.96044921875
85.08407592773438	107442.0703125
85.1011734008789	10070.9150390625
86.1044921875	6316.8857421875
95.0853271484375	2287.009765625
96.0833511352539	1451.0869140625
96.08892822265625	1581.41162109375
97.06477355957031	1344.669189453125
113.095947265625	3474.55615234375
114.09923553466797	2984.826171875
116.07076263427734	1510.44921875
129.10203552246094	2925.33203125
130.0494842529297	2597.94384765625
130.08615112304688	23980.494140625
130.10572814941406	2787.058349609375
130.97715759277344	9120.740234375
131.05332946777344	2234.794677734375
131.08984375	19602.96875
131.2425079345703	1436.5416259765625
139.42886352539062	1322.53125
144.08096313476562	2572.689208984375
144.89894104003906	1622.1331787109375
147.11227416992188	3270.328369140625
148.003662109375	235146.890625
148.11582946777344	2794.90283203125
156.13796997070312	8959.064453125
186.1097869873047	1684.7952880859375
197.17330932617188	2720.478515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434907
PEPMASS=230.17521
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C12H23NO3/c1-4-5-6-7-8-10(14)13-11(9(2)3)12(15)16/h9,11H,4-8H2,1-3H3,(H,13,14)(H,15,16)
INCHIAUX=RNOLUOAZTQYMDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434907
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434907
SCANS=1872
51.71402359008789	35302.2578125
53.03900146484375	40030.41015625
55.054664611816406	3541996.75
56.04995346069336	122709.0859375
57.057640075683594	282619.5
57.070281982421875	4007413.5
64.11111450195312	34146.97265625
67.05448913574219	129898.6796875
69.0700454711914	134402.96875
72.08094024658203	82661464.0
78.90313720703125	37314.6015625
84.62366485595703	36834.79296875
85.10116577148438	8883764.0
95.08541107177734	1070592.625
109.17813873291016	51785.0546875
111.42832946777344	39960.99609375
113.08956146240234	24599.623046875
113.09590911865234	2418556.75
118.08605194091797	13927580.0
184.17066955566406	40226.96484375
187.51942443847656	42489.52734375
246.4971160888672	59920.51171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434908
PEPMASS=212.164254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C7:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C12H23NO3/c1-4-5-6-7-8-10(14)13-11(9(2)3)12(15)16/h9,11H,4-8H2,1-3H3,(H,13,14)(H,15,16)
INCHIAUX=RNOLUOAZTQYMDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434908
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434908
SCANS=1876
53.00267028808594	5144.94677734375
55.01835632324219	2256.012451171875
55.054691314697266	198027.65625
56.049991607666016	3904.843994140625
57.05762481689453	14830.2197265625
57.0703239440918	48036.4140625
59.04935073852539	3013.83984375
72.08097839355469	2700045.25
74.09622955322266	2115.764892578125
85.10121154785156	143147.59375
89.05973052978516	2774.882568359375
95.08548736572266	13475.236328125
112.11199188232422	2506.802001953125
113.09591674804688	65411.56640625
134.17266845703125	2709.642333984375
134.1822052001953	3614.212158203125
152.5625	2008.53955078125
184.170166015625	2592.9873046875
202.35330200195312	1855.9271240234375
212.20101928710938	6682.9560546875
229.8383026123047	2125.735107421875
232.81581115722656	2416.10888671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434909
PEPMASS=252.156675
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C7:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C12H23NO3/c1-4-5-6-7-8-10(14)13-11(9(2)3)12(15)16/h9,11H,4-8H2,1-3H3,(H,13,14)(H,15,16)
INCHIAUX=RNOLUOAZTQYMDT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434909
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434909
SCANS=1874
50.089439392089844	1971.4935302734375
51.022708892822266	2027.3951416015625
64.03642272949219	2018.910888671875
69.68111419677734	1801.3804931640625
69.7086410522461	1984.045654296875
76.72759246826172	1682.3516845703125
88.47916412353516	2137.29541015625
94.06268310546875	3126.9892578125
95.10294342041016	2196.9853515625
95.67012786865234	1992.4246826171875
104.0979995727539	1888.0374755859375
121.06499481201172	6410.2392578125
122.06805419921875	5186.41015625
130.25965881347656	2232.2099609375
133.77999877929688	2041.2664794921875
140.06793212890625	4633.3408203125
153.7736053466797	2055.556884765625
252.1563720703125	4870.18359375
266.5382995605469	2254.967529296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434910
PEPMASS=216.159546
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-7-10(13)12-9-6-8-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=DFWZVWXMTVGCOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434910
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434910
SCANS=1202
51.830509185791016	65999.9921875
53.01153564453125	73255.0
53.63214874267578	74937.625
57.0703125	9835025.0
67.05451202392578	224886.578125
68.04988098144531	524658.5625
69.03375244140625	5869208.5
69.07008361816406	252898.71875
74.4771957397461	95735.9140625
85.10124969482422	22358280.0
86.06005859375	225236400.0
87.04401397705078	40625704.0
95.08544158935547	2917146.5
104.07048797607422	29781972.0
113.09598541259766	6095372.5
130.12200927734375	196013.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434911
PEPMASS=453.293142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C7:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-7-10(13)12-9-6-8-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=DFWZVWXMTVGCOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434911
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434911
SCANS=1210
58.85901641845703	1970.408935546875
63.952903747558594	1907.3253173828125
89.9956283569336	2261.251220703125
108.04199981689453	5393.373046875
154.20089721679688	2601.371337890625
162.06146240234375	3357.107421875
211.0924835205078	9404.4052734375
220.15347290039062	2340.401611328125
229.10350036621094	6767.6357421875
238.14122009277344	933184.0625
256.1382141113281	12370.6884765625
274.1495361328125	10645.6513671875
316.1254577636719	2526.8544921875
323.1808776855469	16162.47265625
350.2174072265625	4032.65234375
368.2293395996094	14098.1640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434912
PEPMASS=238.141142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C7:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-7-10(13)12-9-6-8-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=DFWZVWXMTVGCOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434912
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434912
SCANS=1209
55.23338317871094	4760.865234375
55.67753601074219	5495.515625
66.55573272705078	6497.91845703125
70.74247741699219	5033.4599609375
75.52081298828125	5581.93359375
85.10106658935547	11116.75
88.77909088134766	5572.4931640625
95.08574676513672	7187.3447265625
104.92379760742188	5416.09716796875
108.02147674560547	5148.62109375
126.02207946777344	45471.4140625
132.82301330566406	5451.82421875
163.18121337890625	6412.90185546875
182.8997039794922	6408.25390625
188.94586181640625	6530.3681640625
211.20065307617188	6217.38671875
238.14080810546875	53403.69140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434913
PEPMASS=431.311222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C7:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-7-10(13)12-9-6-8-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=DFWZVWXMTVGCOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434913
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434913
SCANS=1211
53.00262451171875	7535.24072265625
54.01015853881836	3287.69140625
55.01829528808594	4014.3740234375
55.41910171508789	2015.122802734375
56.37742614746094	2335.387451171875
57.070289611816406	122650.390625
64.95896911621094	2464.409423828125
68.04967498779297	10854.857421875
69.03372192382812	70788.640625
69.06987762451172	3207.467529296875
72.35127258300781	2534.218017578125
85.1012191772461	486366.40625
86.0600357055664	4922456.5
87.04399871826172	501254.4375
88.82330322265625	2573.41796875
95.08544158935547	51323.2734375
104.07046508789062	1102772.5
113.09593200683594	288831.15625
130.1218719482422	2907.181396484375
163.9794158935547	2762.24169921875
197.08546447753906	2337.495849609375
216.15963745117188	19756.130859375
224.25875854492188	2790.059326171875
302.1786193847656	2843.2880859375
398.64813232421875	3291.57568359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434914
PEPMASS=254.115626
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C7:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-7-10(13)12-9-6-8-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=DFWZVWXMTVGCOH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434914
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434914
SCANS=1206
56.96510696411133	4551.40478515625
60.36064529418945	1221.0810546875
70.0652847290039	4338.50732421875
87.0439224243164	6412.35498046875
106.00328826904297	1364.22509765625
109.07563781738281	3150.772705078125
109.24579620361328	1221.32666015625
113.09622955322266	1389.116943359375
125.10711669921875	3108.17822265625
126.06195068359375	1289.37744140625
126.6309585571289	1178.69580078125
142.0172882080078	11585.0146484375
149.32131958007812	1365.366455078125
160.02801513671875	38647.9140625
178.03790283203125	6637.54638671875
184.16952514648438	3110.3564453125
209.28292846679688	1300.1734619140625
223.0849151611328	2695.02099609375
254.1062469482422	4511.82373046875
272.1165771484375	12496.849609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434915
PEPMASS=224.175724
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C12H21N3O/c1-2-3-4-5-6-12(16)15-8-7-11-13-9-10-14-11/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
INCHIAUX=JKOKHSNKLWUGQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434915
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434915
SCANS=774
54.034263610839844	319808.84375
57.07027816772461	11880366.0
57.07312774658203	567147.75
67.0418930053711	796029.0625
67.05445098876953	566932.5
68.0497055053711	14581790.0
68.07380676269531	250683.953125
81.63908386230469	525632.5
82.05255126953125	430242.8125
83.0604019165039	25047978.0
85.10118103027344	34150364.0
87.39881134033203	324315.75
95.06026458740234	867476480.0
110.07121276855469	747122.25
112.08676147460938	485014464.0
113.0959243774414	10265087.0
130.12237548828125	1865471.25
196.64443969726562	237958.40625
206.16506958007812	7409836.5
224.17547607421875	15484887.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434916
PEPMASS=469.325853
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C7:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C12H21N3O/c1-2-3-4-5-6-12(16)15-8-7-11-13-9-10-14-11/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
INCHIAUX=JKOKHSNKLWUGQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434916
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434916
SCANS=790
50.447059631347656	1970.3179931640625
64.29328918457031	1953.904541015625
70.06532287597656	6207.47900390625
70.52518463134766	2318.93017578125
71.7416763305664	1947.6771240234375
81.29949188232422	2406.15673828125
86.23613739013672	2629.058349609375
98.01234436035156	2209.042236328125
110.07120513916016	2706.4248046875
116.06973266601562	2814.396484375
138.07852172851562	2609.885986328125
196.65757751464844	2397.10888671875
246.15760803222656	710335.75
255.5188751220703	2462.115478515625
393.404052734375	2539.825439453125
476.0322265625	2694.22021484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434917
PEPMASS=246.157211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C7:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C12H21N3O/c1-2-3-4-5-6-12(16)15-8-7-11-13-9-10-14-11/h9-10H,2-8H2,1H3,(H,13,14)(H,15,16)
INCHIAUX=JKOKHSNKLWUGQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434917
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434917
SCANS=778
53.00257873535156	5317.13671875
53.99801254272461	5650.453125
57.070316314697266	211307.109375
58.0709114074707	6333.03466796875
58.073673248291016	89589.71875
58.076576232910156	5965.388671875
59.19276428222656	4111.50146484375
67.05475616455078	8052.1162109375
68.04962158203125	10487.5576171875
68.05768585205078	5297.53955078125
68.12126922607422	4607.89599609375
69.08403778076172	8165.9287109375
70.06538391113281	9665572.0
71.0495834350586	28759.142578125
71.0629653930664	358005.40625
71.06864929199219	4550158.5
72.05250549316406	15433.005859375
74.02386474609375	9224.42578125
85.10116577148438	464415.5625
86.10443878173828	404961.71875
87.091552734375	10862.3583984375
88.07571411132812	21661.05859375
89.0790786743164	16773.818359375
95.08551025390625	50415.91796875
96.08887481689453	45656.453125
97.07617950439453	31371.92578125
98.06005859375	62442.734375
98.07907104492188	24617.529296875
99.0439682006836	6571.01318359375
99.06312561035156	42225.12890625
112.11186981201172	4115.9541015625
113.09591674804688	152249.765625
114.09931182861328	190943.28125
115.08646392822266	680136.125
116.07048797607422	1804575.0
116.08968353271484	460116.65625
117.06755828857422	60215.22265625
117.07383728027344	1201567.0
130.1224365234375	91052.9609375
131.12594604492188	86298.4453125
133.0969696044922	112507.1171875
134.1006317138672	100029.3046875
140.6132049560547	3814.839599609375
150.28695678710938	4077.759765625
172.38046264648438	4518.7353515625
172.92298889160156	4632.38623046875
182.15460205078125	6664.498046875
182.17210388183594	8195.0458984375
183.1573028564453	51348.33203125
201.1670379638672	5273.65478515625
210.16683959960938	8139.75
229.16307067871094	36685.67578125
246.15769958496094	59392.93359375
246.18661499023438	8361.4658203125
253.06732177734375	4969.25048828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434918
PEPMASS=201.19587
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCCCN)=O
INCHI=InChI=1S/C11H24N2O/c1-2-3-4-5-8-11(14)13-10-7-6-9-12/h2-10,12H2,1H3,(H,13,14)
INCHIAUX=CTMCQRNJZZFIBF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434918
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434918
SCANS=777
55.01836395263672	19743.537109375
55.054664611816406	392667.1875
55.05728530883789	27811.69140625
57.03404235839844	16508.537109375
57.0703010559082	1691669.375
67.05445861816406	23719.697265625
68.51535034179688	14718.328125
69.07012939453125	41226.80078125
70.06513214111328	22367.0625
72.08098602294922	30002170.0
74.06016540527344	55036.671875
85.10118865966797	8595894.0
88.07572174072266	148626.71875
89.10725402832031	653607.5
89.11284637451172	29755.41796875
95.08541107177734	893004.375
100.0755844116211	17782.642578125
112.11251068115234	27928.162109375
113.0959243774414	10392368.0
113.98746490478516	12655.376953125
119.56304168701172	13048.2431640625
130.1224822998047	2132380.25
142.12245178222656	660789.9375
160.13339233398438	94978.640625
184.1693878173828	16491024.0
201.19589233398438	444023.34375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434919
PEPMASS=258.254274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C14H31N3O/c1-2-3-4-5-9-14(18)17-13-7-6-11-16-12-8-10-15/h16H,2-13,15H2,1H3,(H,17,18)
INCHIAUX=HUKFNILXBYRHTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434919
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434919
SCANS=679
55.01820373535156	23434.44921875
55.05459976196289	163331.203125
57.070247650146484	572449.3125
58.06552505493164	8867978.0
67.05455017089844	26411.611328125
70.06535339355469	652647.9375
71.04934692382812	28770.16015625
71.14244079589844	29431.95703125
72.0809555053711	12411766.0
75.09184265136719	580377.4375
76.6512451171875	25482.603515625
82.06440734863281	32638.3671875
84.08079528808594	9016234.0
85.10118103027344	4030132.75
88.07563781738281	52117.64453125
89.10723114013672	82578.3359375
95.05274963378906	31962.42578125
95.08544921875	449788.625
96.24967193603516	28189.66015625
101.1073226928711	178346.640625
112.11192321777344	21110110.0
113.09590911865234	6878273.5
128.00131225585938	31437.40625
129.138427734375	2265423.75
130.1224822998047	1384898.5
141.7321014404297	30016.693359375
142.12245178222656	854436.75
142.13381958007812	43752.46484375
146.1648712158203	239960.203125
160.1332244873047	107789.171875
169.1696014404297	181885.265625
170.15371704101562	2990940.75
184.16937255859375	25325240.0
193.8893585205078	32972.15625
201.19589233398438	1197672.875
213.1956787109375	616933.0625
227.21185302734375	72509.015625
240.24374389648438	129101.671875
241.22715759277344	13358703.0
258.2537536621094	3945472.5
273.30438232421875	35568.1328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434920
PEPMASS=280.235539
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C7:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C14H31N3O/c1-2-3-4-5-9-14(18)17-13-7-6-11-16-12-8-10-15/h16H,2-13,15H2,1H3,(H,17,18)
INCHIAUX=HUKFNILXBYRHTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434920
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434920
SCANS=680
68.06578063964844	1211.05810546875
72.08106231689453	2303.363037109375
85.10140228271484	1750.3114013671875
86.06011199951172	1549.2503662109375
95.06034851074219	1473.6865234375
95.44483184814453	1505.84912109375
97.1344223022461	1203.6866455078125
106.06523895263672	2712.594482421875
121.07603454589844	8296.6728515625
122.07940673828125	7422.181640625
133.07583618164062	33358.4765625
134.07046508789062	2716.036865234375
134.07943725585938	35905.421875
138.10260009765625	2680.20703125
139.10598754882812	2586.08642578125
150.10247802734375	12320.2490234375
151.10606384277344	12984.35546875
234.04336547851562	1606.7286376953125
247.69189453125	1458.86328125
280.2358703613281	56946.66015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434921
PEPMASS=274.164904
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C13H23NO5/c1-2-3-4-5-8-11(15)14-10(13(18)19)7-6-9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19)
INCHIAUX=RUHRLMHWCFNUOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434921
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434921
SCANS=1132
52.578636169433594	9269.7421875
55.0181999206543	371099.4375
55.054718017578125	76447.71875
56.04988098144531	290893.28125
57.070281982421875	678180.0625
58.53786087036133	9525.171875
67.05464935302734	22375.732421875
69.03357696533203	18583.587890625
69.06999206542969	15072.955078125
69.59306335449219	12072.20703125
70.06533813476562	482532.15625
70.58633422851562	10075.099609375
71.02976989746094	22326.5
71.04949188232422	73788.40625
72.08091735839844	12872.8076171875
73.02854919433594	14200.3408203125
78.96302795410156	10550.5400390625
81.91509246826172	15721.6787109375
85.1011734008789	1760521.875
87.39611053466797	18236.31640625
95.08553314208984	205838.46875
98.05992126464844	14371887.0
99.04389190673828	168355.203125
100.07554626464844	51572.65234375
113.0959243774414	512134.28125
116.07044982910156	6054987.5
117.10208129882812	53271.9921875
126.05475616455078	118566.6875
127.03937530517578	23596.294921875
144.06532287597656	11110009.0
145.04920959472656	50592.875
162.07583618164062	1815067.0
173.59780883789062	13346.072265625
177.07208251953125	17505.255859375
184.16969299316406	17495.6640625
213.66065979003906	12510.0966796875
232.0631866455078	15267.53515625
242.4520721435547	12344.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434922
PEPMASS=296.146733
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C7:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C13H23NO5/c1-2-3-4-5-8-11(15)14-10(13(18)19)7-6-9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19)
INCHIAUX=RUHRLMHWCFNUOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434922
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434922
SCANS=1129
51.15806579589844	1113.76171875
57.07030487060547	1412.268310546875
61.74037170410156	1177.01171875
70.53563690185547	1338.0989990234375
71.40060424804688	1161.2884521484375
75.15667724609375	1041.65234375
75.43807983398438	1156.82763671875
85.10128784179688	1871.816650390625
94.29540252685547	1352.3179931640625
97.52584838867188	1412.813720703125
116.64872741699219	1394.331298828125
138.05227661132812	9043.38671875
145.18179321289062	1321.8331298828125
166.04727172851562	16725.12109375
167.0323486328125	2578.1953125
180.40626525878906	1365.396484375
184.05799865722656	7948.740234375
201.70492553710938	1473.45458984375
210.1609344482422	1724.4517822265625
250.0923614501953	1411.577880859375
296.1455383300781	7169.79638671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434923
PEPMASS=238.14142
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C7:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C13H23NO5/c1-2-3-4-5-8-11(15)14-10(13(18)19)7-6-9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19)
INCHIAUX=RUHRLMHWCFNUOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434923
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434923
SCANS=1253
52.51814270019531	978.4150390625
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118.3178939819336	1312.839599609375
126.0218276977539	45070.41796875
126.06607818603516	24504.166015625
131.8106689453125	1246.5819091796875
157.75132751464844	1247.218017578125
176.1462860107422	1263.5205078125
181.1134490966797	1243.127197265625
192.14942932128906	2133.843994140625
223.93421936035156	1221.9241943359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434924
PEPMASS=200.200646
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A4_54_C7_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C7:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCC(NCCCCC)=O
INCHI=InChI=1S/C12H25NO/c1-3-5-7-8-10-12(14)13-11-9-6-4-2/h3-11H2,1-2H3,(H,13,14)
INCHIAUX=GUDYPJBECYDZAH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434924
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434924
SCANS=3258
50.23835372924805	21615.47265625
53.002803802490234	35180.5390625
53.701171875	24470.08203125
54.01043701171875	41778.703125
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83.04930114746094	171493.96875
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84.08075714111328	59403.20703125
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85.1011962890625	3389756.0
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88.11201477050781	5302923.0
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100.0755844116211	832072.125
102.09122467041016	1762039.0
104.01107025146484	29350.5234375
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112.11195373535156	1403635.875
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130.1224822998047	60748096.0
137.93515014648438	29346.3359375
142.12197875976562	72378.5625
144.1263427734375	27103.22265625
144.13804626464844	1054292.0
156.1381378173828	94571.6875
158.15374755859375	1627630.5
170.1541748046875	56025.36328125
172.1692352294922	225371.21875
200.2006072998047	52786372.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434925
PEPMASS=301.223091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O
INCHI=InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17)
INCHIAUX=FGZNZGCZQRKJQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434925
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434925
SCANS=867
50.05244445800781	25710.59765625
55.02952575683594	103836.734375
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133.09703063964844	369412.15625
138.21084594726562	32097.90625
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152.14283752441406	53715.96875
157.1083221435547	526364.125
158.09226989746094	19716286.0
159.07615661621094	335434.3125
175.11871337890625	10146744.0
180.17434692382812	71364.46875
184.1693878173828	64308.42578125
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198.1849365234375	1048736.875
223.1807098388672	159128.109375
224.16378784179688	53251.1015625
238.19081115722656	184874.515625
240.2054443359375	57357.83984375
241.19073486328125	1290015.25
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284.1964416503906	707340.8125
301.19049072265625	55993.609375
301.2231750488281	799142.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434926
PEPMASS=323.204263
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O
INCHI=InChI=1S/C14H28N4O3/c1-2-3-4-5-6-9-12(19)18-11(13(20)21)8-7-10-17-14(15)16/h11H,2-10H2,1H3,(H,18,19)(H,20,21)(H4,15,16,17)
INCHIAUX=FGZNZGCZQRKJQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434926
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434926
SCANS=2791
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196.09658813476562	167376.0
197.10009765625	221392.453125
289.7327880859375	14132.091796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434927
PEPMASS=302.207384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O
INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21)
INCHIAUX=UTBJFNKJRMDTAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434927
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434927
SCANS=1136
53.502933502197266	10875.2529296875
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252.08078002929688	12365.361328125
259.0943603515625	14155.8623046875
315.26239013671875	13500.6376953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434928
PEPMASS=324.189032
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O
INCHI=InChI=1S/C14H27N3O4/c1-2-3-4-5-6-9-12(18)17-11(13(19)20)8-7-10-16-14(15)21/h11H,2-10H2,1H3,(H,17,18)(H,19,20)(H3,15,16,21)
INCHIAUX=UTBJFNKJRMDTAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434928
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434928
SCANS=1134
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281.3454895019531	1639.8316650390625
307.162353515625	23180.775390625
324.1898193359375	9478.705078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434929
PEPMASS=274.16489
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C13H23NO5/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19)
INCHIAUX=JCQLZKNHLVROBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434929
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434929
SCANS=1714
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113.02340698242188	11637.9912109375
119.70608520507812	4351.94677734375
127.1025161743164	4240.20361328125
127.1115951538086	52527.44140625
130.0498046875	36207.13671875
148.06024169921875	475169.9375
151.58987426757812	1782.659423828125
177.6905975341797	2402.44482421875
184.16908264160156	3108.779296875
186.6668701171875	2915.91748046875
202.5032196044922	2117.264404296875
207.4310302734375	2502.521240234375
221.40957641601562	1863.406494140625
228.1595458984375	2701.690185546875
235.93995666503906	1995.6544189453125
245.2440185546875	2467.66943359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434930
PEPMASS=256.154269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C8:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C13H23NO5/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19)
INCHIAUX=JCQLZKNHLVROBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434930
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434930
SCANS=1362
52.57386779785156	3316.5966796875
52.90141677856445	3218.96875
55.054595947265625	4017.787109375
57.0703125	893677.25
59.013328552246094	6146.4228515625
59.04953384399414	91982.21875
60.04478073120117	1551268.875
61.26454162597656	3059.896484375
65.41622161865234	3647.61962890625
67.05449676513672	48529.12890625
70.02899169921875	75838.1328125
74.09630584716797	4395.26123046875
74.9988021850586	4320.38916015625
84.1585464477539	3791.862060546875
84.95986938476562	5601.29443359375
85.02851867675781	17275.2734375
88.03929138183594	660511.8125
89.05986785888672	4142.11376953125
98.02374267578125	13039.017578125
102.05489349365234	5427673.0
109.1010513305664	74890.90625
109.1081314086914	6364.70947265625
113.01532745361328	8453.619140625
113.02318572998047	124282.9296875
113.03079223632812	9686.5048828125
123.47351837158203	4551.1923828125
127.11164093017578	87061.8203125
144.1378631591797	5985.1318359375
184.16932678222656	4748.931640625
185.17120361328125	4200.91845703125
210.5019073486328	12307.603515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434931
PEPMASS=238.144182
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C8:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C13H23NO5/c1-2-3-4-5-6-7-11(15)14-10(13(18)19)8-9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19)
INCHIAUX=JCQLZKNHLVROBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434931
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434931
SCANS=657
50.593875885009766	1308.8453369140625
53.03908157348633	2347.10498046875
55.05470657348633	232998.890625
55.19565200805664	1508.2567138671875
56.049930572509766	3018.941162109375
57.49652099609375	1734.3104248046875
72.08110809326172	1767.040283203125
73.06500244140625	139107.296875
77.0386734008789	3158.675048828125
79.05435180664062	5586.12744140625
82.91690063476562	1789.296875
84.04448699951172	43961.08203125
87.2409439086914	1734.1175537109375
87.40262603759766	1616.6920166015625
91.03076171875	21271.142578125
91.05380249023438	9864.3662109375
93.0572738647461	1805.7105712890625
93.06978607177734	21222.4140625
95.04904174804688	5348.4873046875
102.0552749633789	2506.1787109375
103.05409240722656	130917.0390625
105.06982421875	2099.79052734375
107.04902648925781	47028.25
120.08065032958984	3749961.0
121.06484985351562	3437.713134765625
130.050048828125	3900.9208984375
131.0489959716797	121518.0078125
138.1024169921875	2723.877685546875
149.05960083007812	27894.99609375
166.0860595703125	67672.7265625
169.04913330078125	1788.8111572265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434932
PEPMASS=282.182358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=FGBGQRYJFYVSAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434932
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434932
SCANS=802
50.24312210083008	54871.671875
50.51105499267578	73008.84375
54.0320930480957	61125.62109375
54.0344352722168	230912.171875
55.05467224121094	103077.25
56.04979705810547	486290.875
57.07029342651367	20857492.0
59.049556732177734	148414.125
66.03417205810547	79322.296875
66.08873748779297	67120.4453125
67.05448150634766	1712166.625
67.5820541381836	58964.77734375
68.0371322631836	138252.859375
68.04964447021484	418264.78125
69.070068359375	70215.7578125
81.04463195800781	558926.4375
81.06987762451172	171598.828125
82.05240631103516	898535.625
83.06040954589844	7720008.0
83.0854721069336	159162.4375
85.06449890136719	79686.015625
93.04463958740234	5684565.0
95.06027221679688	16072132.0
109.09418487548828	130076.296875
109.10108184814453	1682602.625
110.0711441040039	295555360.0
110.20242309570312	85027.8359375
111.0548324584961	581021.125
112.08677673339844	1346002.875
127.11153411865234	1889240.5
138.06568908691406	443603.625
139.04986572265625	482178.21875
156.07659912109375	92026536.0
218.16429138183594	104437.078125
220.1802978515625	169846.375
236.1752471923828	835597.4375
282.1802673339844	81033.546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434933
PEPMASS=585.336377
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C8:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=FGBGQRYJFYVSAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434933
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434933
SCANS=810
59.197784423828125	1715.137451171875
59.99881362915039	1589.3951416015625
77.0429916381836	2123.027587890625
79.68943786621094	1629.3017578125
83.94245147705078	1894.308837890625
110.07117462158203	20265.408203125
115.28120422363281	2349.570068359375
132.05299377441406	14232.7314453125
133.03732299804688	10810.58984375
160.04795837402344	44246.83984375
167.10366821289062	4758.9755859375
178.05850219726562	98031.078125
278.1725158691406	4207.19921875
296.1814270019531	11035.4384765625
304.1628723144531	18428.802734375
317.4521484375	2280.7021484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434934
PEPMASS=304.162787
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C14H23N3O3/c1-2-3-4-5-6-7-13(18)17-11(14(19)20)10-12-15-8-9-16-12/h8-9,11H,2-7,10H2,1H3,(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=FGBGQRYJFYVSAB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434934
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434934
SCANS=808
51.78420639038086	1246.1688232421875
57.070281982421875	1982.9630126953125
77.06736755371094	1472.2171630859375
85.97602844238281	1678.42236328125
88.00513458251953	1938.9368896484375
93.04439544677734	2593.930908203125
110.07119750976562	104121.3046875
117.04225158691406	3784.102294921875
132.05308532714844	47671.20703125
133.037109375	75851.2578125
134.0685272216797	2517.638671875
136.01220703125	1811.805419921875
160.0352325439453	3655.32373046875
160.048095703125	59107.125
160.06141662597656	3266.268310546875
178.05857849121094	289596.53125
304.1609802246094	2260.788330078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434935
PEPMASS=258.206193
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18)
INCHIAUX=NJIYXAMLJYXSKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434935
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434935
SCANS=3295
50.398780822753906	73310.265625
51.8492431640625	74959.96875
55.05464172363281	9287547.0
56.049983978271484	248432.59375
57.0576171875	573503.3125
57.07026672363281	52995992.0
59.04945755004883	869547.9375
67.05448150634766	3171867.75
70.06519317626953	175383.34375
71.08572387695312	98491.9921875
72.0809326171875	225936848.0
73.06492614746094	665734.25
81.06988525390625	324482.96875
81.1661605834961	89343.9765625
83.04910278320312	131699.125
83.08552551269531	256984.140625
85.06471252441406	127960.484375
86.09632873535156	289957.25
87.08068084716797	85893.4140625
88.27725219726562	75179.5546875
109.10099029541016	3630401.75
115.0750961303711	268302.71875
127.11145782470703	3222687.5
127.12102508544922	128687.109375
132.10165405273438	30805134.0
137.77731323242188	71994.65625
196.69021606445312	85672.4375
198.1845703125	320797.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434936
PEPMASS=240.195607
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C8:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18)
INCHIAUX=NJIYXAMLJYXSKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434936
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434936
SCANS=3392
53.002620697021484	1710.6485595703125
57.070316314697266	161443.734375
59.04945755004883	1726.57421875
60.268531799316406	1369.6917724609375
60.89300537109375	1371.25341796875
66.69144439697266	1530.2772216796875
67.0544662475586	6858.8876953125
69.07003021240234	2708.932861328125
75.95130157470703	1509.2249755859375
79.13192749023438	1790.6629638671875
83.5252685546875	1624.7064208984375
84.82854461669922	1536.1676025390625
86.096435546875	1285020.875
109.1010513305664	11572.2880859375
109.92918395996094	1721.1077880859375
127.11165618896484	19786.755859375
222.121826171875	1823.4744873046875
236.22459411621094	1996.7899169921875
240.23196411132812	1599.017578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434937
PEPMASS=280.190565
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18)
INCHIAUX=NJIYXAMLJYXSKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434937
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434937
SCANS=2123
51.02350997924805	2702.573486328125
51.20560073852539	1759.3919677734375
52.452171325683594	1794.2076416015625
53.00273895263672	3451.521728515625
53.039180755615234	1824.1417236328125
55.018150329589844	2976.737060546875
55.054691314697266	3214.63427734375
55.52500534057617	1808.0618896484375
57.07029724121094	570400.0625
59.049495697021484	3895.615966796875
65.03862762451172	12821.001953125
67.05450439453125	49080.22265625
71.08573150634766	2965.952392578125
74.06022644042969	1746.8077392578125
79.05426025390625	4221.89501953125
81.06993103027344	13661.6044921875
83.08547973632812	4383.89794921875
86.14470672607422	1925.486083984375
86.28229522705078	2259.031982421875
88.07561492919922	7358.62451171875
91.05412292480469	378206.28125
102.09064483642578	2587.388916015625
107.0490493774414	3526.83935546875
109.06468963623047	34709.6640625
109.1010513305664	42470.546875
119.04903411865234	297491.3125
127.11117553710938	17842.26171875
137.05953979492188	4656945.0
144.1380615234375	35025.328125
154.08602905273438	108998.953125
170.1526641845703	5005.67333984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434938
PEPMASS=275.232692
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C8:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11(2)3/h11-12H,4-10H2,1-3H3,(H,15,16)(H,17,18)
INCHIAUX=NJIYXAMLJYXSKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434938
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434938
SCANS=2296
53.75501251220703	1163.8038330078125
55.05465316772461	1324.5413818359375
57.0703125	215698.953125
59.049617767333984	1769.6051025390625
66.08734130859375	1336.277587890625
66.61983489990234	1212.29052734375
67.05450439453125	13272.9443359375
86.06008911132812	3212.069091796875
101.05963897705078	2601.377685546875
104.07051086425781	653069.0625
109.10107421875	23340.443359375
115.5799560546875	1403.689697265625
116.06089782714844	1579.490234375
127.11160278320312	39153.37890625
150.92845153808594	1403.779052734375
184.1691131591797	6628.10205078125
197.4081268310547	1512.588623046875
198.1486358642578	2024.5904541015625
254.33522033691406	1686.771240234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434939
PEPMASS=273.217087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C14H28N2O3/c1-2-3-4-5-6-10-13(17)16-12(14(18)19)9-7-8-11-15/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=GGCVGFFRMZLQBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434939
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434939
SCANS=926
50.721527099609375	23471.193359375
55.0546760559082	102681.015625
56.04985427856445	647977.5625
56.05245590209961	48368.62109375
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101.1072769165039	208385.890625
102.09125518798828	154601.109375
109.10102081298828	860392.3125
111.0918197631836	37542.99609375
112.0755844116211	478032.625
127.11148071289062	1049519.375
129.09228515625	77552.8046875
129.10198974609375	1391883.125
130.0860595703125	12926061.0
144.07984924316406	41367.9921875
144.1378936767578	67307.9453125
147.112548828125	1971645.875
153.88876342773438	30317.822265625
210.18479919433594	372137.15625
238.12210083007812	42299.69921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434940
PEPMASS=295.201569
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C14H28N2O3/c1-2-3-4-5-6-10-13(17)16-12(14(18)19)9-7-8-11-15/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=GGCVGFFRMZLQBP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434940
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434940
SCANS=972
50.80610656738281	1342.23486328125
54.079444885253906	1527.6060791015625
57.07027816772461	120957.3046875
60.44902801513672	1663.373046875
60.45220947265625	1291.9027099609375
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106.06494140625	16770.611328125
107.0489730834961	62102.9765625
108.04420471191406	4022.072021484375
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122.06005096435547	1833.2596435546875
123.0439224243164	4901.68896484375
123.0911865234375	1971.414306640625
124.0392837524414	2546.40771484375
124.07559204101562	32970.56640625
125.05908203125	4074.480712890625
127.11141204833984	4833.41845703125
128.07070922851562	3823.897705078125
134.0597686767578	58530.42578125
135.04379272460938	89009.703125
144.13772583007812	12322.5166015625
145.5431671142578	2057.451904296875
149.0467071533203	6585.54931640625
151.0625	1994.6751708984375
151.08645629882812	20324.326171875
152.07037353515625	2011634.125
169.0967254638672	42264.33203125
170.1534881591797	4646.283203125
174.7035675048828	1988.8077392578125
248.02462768554688	1711.989501953125
250.17689514160156	4740.63525390625
256.075927734375	1794.320068359375
273.74700927734375	2159.322509765625
301.5468444824219	1978.0260009765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434941
PEPMASS=276.162647
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)
INCHIAUX=QZNATRWVQKQCCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434941
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434941
SCANS=2390
55.01826858520508	16057.091796875
55.05460739135742	37664.125
56.04988479614258	5270255.5
56.70566940307617	10045.4404296875
57.07025909423828	5865852.0
59.049503326416016	26178.060546875
60.17713165283203	9509.2744140625
61.010955810546875	1910565.375
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68.25791931152344	9651.505859375
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81.06980895996094	41087.8046875
83.08550262451172	44575.59375
84.04423522949219	72485.765625
85.02432250976562	11882.734375
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85.06482696533203	15121.80078125
86.05998992919922	16364.12109375
87.02622985839844	327287.25
87.39575958251953	13394.55078125
89.0418472290039	20522.369140625
98.05999755859375	12413.7744140625
102.05482482910156	1262067.625
104.05266571044922	9859032.0
105.00050354003906	26770.794921875
105.03659057617188	51346.6640625
107.08517456054688	16633.580078125
109.09339141845703	18234.994140625
109.10104370117188	381240.8125
115.020751953125	11921.2685546875
125.09564208984375	12554.1171875
126.12737274169922	38012.7109375
127.11152648925781	414176.40625
133.03152465820312	6265198.5
147.25645446777344	10921.390625
148.5357666015625	12609.6240234375
150.05812072753906	2925175.75
152.14312744140625	388709.46875
175.58416748046875	10543.6650390625
182.15359497070312	955152.125
228.15908813476562	652887.6875
241.6228790283203	11543.4453125
246.4891357421875	14024.2216796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434942
PEPMASS=258.151978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C8:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)
INCHIAUX=QZNATRWVQKQCCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434942
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434942
SCANS=3245
50.19049835205078	2811.353515625
54.42677688598633	2968.025390625
55.05481719970703	3549.186767578125
55.96162414550781	2784.694091796875
56.04991912841797	1724009.25
57.07029724121094	523078.21875
58.07362365722656	11857.7041015625
61.011009216308594	789148.125
67.0544662475586	29471.189453125
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70.06536865234375	132015.6875
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72.07196044921875	8293.5908203125
83.0855484008789	5765.8037109375
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104.05274200439453	1252783.125
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131.0895538330078	41670.84765625
132.0909423828125	38020.94921875
132.10171508789062	53916.5859375
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146.11724853515625	20243.67578125
199.50291442871094	3820.81494140625
230.63475036621094	3614.0185546875
242.58811950683594	3684.97509765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434943
PEPMASS=298.144565
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C13H25NO3S/c1-3-4-5-6-7-8-12(15)14-11(13(16)17)9-10-18-2/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)
INCHIAUX=QZNATRWVQKQCCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434943
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434943
SCANS=2399
51.66887283325195	1007.869873046875
64.89248657226562	1124.8280029296875
74.61540222167969	1312.78515625
75.17697143554688	1221.6339111328125
81.9986343383789	1317.3179931640625
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100.08970642089844	1214.85595703125
107.41194915771484	1339.7933349609375
121.06459045410156	1783.0477294921875
123.04444885253906	1524.21923828125
169.52345275878906	1384.1865234375
187.35313415527344	1309.27880859375
195.6932373046875	1503.0113525390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434944
PEPMASS=292.190585
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434944
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434944
SCANS=3175
50.01579284667969	53411.546875
51.023284912109375	44857.7265625
55.05470657348633	83590.3671875
57.07026672363281	14995962.0
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62.6412467956543	30662.919921875
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149.0508575439453	39896.5234375
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166.08596801757812	6353328.5
244.7438201904297	40177.6328125
271.3223571777344	38232.38671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434945
PEPMASS=314.172388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434945
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434945
SCANS=3189
51.58866500854492	1098.30908203125
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176.7418670654297	1375.996826171875
188.0685272216797	2938.732177734375
226.35995483398438	1470.16796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434946
PEPMASS=583.373545
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C8:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18-15(17(20)21)13-14-10-7-6-8-11-14/h6-8,10-11,15H,2-5,9,12-13H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=XNWZOFXSPQXPRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434946
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434946
SCANS=3184
55.737823486328125	1835.1015625
57.07027816772461	157297.53125
63.964412689208984	1872.3251953125
66.80538940429688	1923.260009765625
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100.99898529052734	2203.61669921875
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120.08061981201172	1431875.625
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193.89105224609375	2302.958740234375
313.8170471191406	2519.3125
397.7301025390625	2665.83251953125
573.7299194335938	2793.504638671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434947
PEPMASS=330.146484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C8:0 [M+K]+
PI=Dorrestein
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SPECTRUMID=CCMSLIB00011434947
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SCANS=2154
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204.04148864746094	21070.318359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434948
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434948
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434948
SCANS=1172
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434949
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434949
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434949
SCANS=1182
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434950
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
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INCHIAUX=VNAFZARVZCRBOX-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434950
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434950
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182.08123779296875	7786.8671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434951
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
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INCHIAUX=RQUMERZGMVCZSD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434951
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434951
SCANS=3051
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434952
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434952
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434952
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434953
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434954
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INCHIAUX=CNDGPTOBKYTGSG-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434954
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434954
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302.3187255859375	1584.250244140625
350.18389892578125	1588.726806640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434955
PEPMASS=238.191264
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INCHIAUX=OFFGMPVWGIKLDD-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434955
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434955
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216.6952667236328	507289.90625
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434956
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INCHIAUX=OFFGMPVWGIKLDD-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434956
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434956
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252.0244140625	4939.80419921875
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383.86883544921875	6529.6357421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434957
PEPMASS=260.172699
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434957
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434957
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243.1770782470703	10590.3232421875
260.17315673828125	94192.9609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434958
PEPMASS=475.374984
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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INCHIAUX=OFFGMPVWGIKLDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011434958
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434958
SCANS=858
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434959
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CHARGE=1
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
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INCHIAUX=PWDZZFPSEZIBRW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434959
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434959
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434960
PEPMASS=238.141225
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
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INCHIAUX=PWDZZFPSEZIBRW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434960
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434960
SCANS=1901
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238.14187622070312	4614.40625
238.1898651123047	2684.156982421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434961
PEPMASS=431.311119
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
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INCHIAUX=PWDZZFPSEZIBRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434961
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434961
SCANS=1908
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434962
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011434962
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434962
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343.1616516113281	7200.08935546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434963
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=DTQDJFQIGHKOAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434963
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434963
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134.04454040527344	1119656.375
144.13819885253906	34894.27734375
252.91748046875	2372.647216796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434964
PEPMASS=242.138585
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C8:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=DTQDJFQIGHKOAJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434964
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434964
SCANS=1079
50.285465240478516	1004.0693969726562
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176.78668212890625	1406.929443359375
192.5893096923828	1605.1021728515625
241.95777893066406	1650.43359375
242.17576599121094	2154.252197265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434965
PEPMASS=273.18082
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
INCHI=InChI=1S/C13H24N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h10H,2-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
INCHIAUX=YUTPMTLNRLENJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434965
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434965
SCANS=1360
51.82522201538086	38675.86328125
55.01835632324219	79112.0390625
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102.05490112304688	91454976.0
109.10108947753906	1436594.0
113.02320861816406	1925969.25
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144.1378631591797	302041.71875
147.07626342773438	4467344.5
148.0603790283203	228635.34375
184.16995239257812	116663.9765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434966
PEPMASS=567.336254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C8:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
INCHI=InChI=1S/C13H24N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h10H,2-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
INCHIAUX=YUTPMTLNRLENJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434966
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434966
SCANS=1364
51.65400314331055	2061.049072265625
59.46854782104492	2154.795166015625
64.83200073242188	2366.7900390625
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263.1382141113281	3144.811279296875
295.16265869140625	1060546.125
440.0987854003906	3092.904296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434967
PEPMASS=295.162672
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
INCHI=InChI=1S/C13H24N2O4/c1-2-3-4-5-6-7-12(17)15-10(13(18)19)8-9-11(14)16/h10H,2-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
INCHIAUX=YUTPMTLNRLENJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434967
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434967
SCANS=1109
53.6654167175293	1054.332763671875
57.07024383544922	2282.819580078125
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62.43063735961914	1166.7669677734375
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250.14208984375	1530.09521484375
253.4174346923828	1647.328369140625
295.1631164550781	6932.68994140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434968
PEPMASS=202.143577
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NCC(O)=O)=O
INCHI=InChI=1S/C10H19NO3/c1-2-3-4-5-6-7-9(12)11-8-10(13)14/h2-8H2,1H3,(H,11,12)(H,13,14)
INCHIAUX=SAVLIIGUQOSOEP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434968
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434968
SCANS=1358
53.002685546875	16522.06640625
53.871089935302734	1802.7777099609375
55.018470764160156	10173.5048828125
55.05467987060547	21310.884765625
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81.06995391845703	25855.82421875
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86.05996704101562	2162.605712890625
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102.43670654296875	2023.9776611328125
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125.06573486328125	1858.7735595703125
127.11157989501953	168647.8125
130.6101837158203	2164.75927734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434969
PEPMASS=259.201346
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C13H26N2O3/c1-2-3-4-5-6-9-12(16)15-11(13(17)18)8-7-10-14/h11H,2-10,14H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=ASSAREUVJZAAGB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434969
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434969
SCANS=855
55.054718017578125	74681.46875
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67.05451965332031	610340.6875
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196.16934204101562	188896.375
242.17494201660156	208286.515625
265.9615478515625	31723.197265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434970
PEPMASS=252.126281
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
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INCHIAUX=GQIKWWYWUPOJPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434970
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434970
SCANS=1024
53.00267028808594	10799.9716796875
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133.39405822753906	21273.91015625
170.1531524658203	34080.70703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434971
PEPMASS=274.108006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C10H21NO4S/c1-2-3-4-5-6-7-10(12)11-8-9-16(13,14)15/h2-9H2,1H3,(H,11,12)(H,13,14,15)
INCHIAUX=GQIKWWYWUPOJPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434971
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434971
SCANS=1025
57.06772232055664	1902.6337890625
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221.61740112304688	1596.983154296875
247.14871215820312	1485.4405517578125
285.40374755859375	1631.9569091796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434972
PEPMASS=246.169991
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C12H23NO4/c1-3-4-5-6-7-8-10(15)13-11(9(2)14)12(16)17/h9,11,14H,3-8H2,1-2H3,(H,13,15)(H,16,17)
INCHIAUX=LHZLVRUEGMKPKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434972
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434972
SCANS=1552
55.05461883544922	85949.4765625
56.04996109008789	29540.181640625
57.03424835205078	22057.732421875
57.070308685302734	14076845.0
59.04948043823242	79175.40625
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60.044776916503906	19344702.0
67.05450439453125	841352.9375
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71.01325225830078	28661.240234375
71.0858154296875	47017.81640625
71.81201934814453	17932.08203125
74.0601806640625	311048.0625
81.06978607177734	89513.0
83.08567810058594	47869.41015625
84.08072662353516	87693.234375
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89.86780548095703	15162.8095703125
95.53960418701172	22937.09765625
96.88358306884766	16437.744140625
98.09626770019531	131791.625
102.0548324584961	10644571.0
108.23590087890625	16636.833984375
109.10107421875	828649.375
109.49443817138672	17068.392578125
111.78475952148438	23598.919921875
120.06536102294922	12511623.0
126.12773895263672	30519.095703125
127.11154174804688	607756.25
127.12098693847656	32553.544921875
129.30450439453125	25746.654296875
140.14309692382812	290459.5
168.13812255859375	779873.6875
168.6552734375	16505.537109375
177.5889434814453	18519.142578125
193.08419799804688	16397.447265625
193.676025390625	18510.982421875
200.16375732421875	27547.81640625
228.1593475341797	353611.3125
229.14276123046875	33138.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434973
PEPMASS=228.159458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C8:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C12H23NO4/c1-3-4-5-6-7-8-10(15)13-11(9(2)14)12(16)17/h9,11,14H,3-8H2,1-2H3,(H,13,15)(H,16,17)
INCHIAUX=LHZLVRUEGMKPKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434973
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434973
SCANS=1744
55.0546989440918	125712.7109375
56.0499267578125	1045947.5625
57.033958435058594	73286.6640625
57.070308685302734	23553690.0
59.04948425292969	99102.9921875
67.05451202392578	1564734.375
69.06998443603516	26946.455078125
70.06539154052734	44861.0
71.0494384765625	30464.046875
71.08577728271484	71936.0
74.02381134033203	939261.5
74.06022644042969	5198771.0
81.06993103027344	145620.96875
83.08560180664062	177064.875
84.04443359375	495579.6875
85.0284423828125	692860.3125
85.0648422241211	51603.17578125
95.15380096435547	18940.689453125
100.07514190673828	17695.919921875
102.05488586425781	7681528.5
107.08548736572266	30967.291015625
109.10110473632812	1620129.5
114.0546875	21264.771484375
116.07061004638672	19483.09375
126.11915588378906	19134.34375
126.12788391113281	65016.21875
127.11162567138672	1137215.0
128.07040405273438	22259.7578125
130.08648681640625	20601.4375
130.77745056152344	22270.626953125
140.0703125	92819.4140625
140.09896850585938	24519.22265625
210.1488800048828	162425.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434974
PEPMASS=268.151947
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C12H23NO4/c1-3-4-5-6-7-8-10(15)13-11(9(2)14)12(16)17/h9,11,14H,3-8H2,1-2H3,(H,13,15)(H,16,17)
INCHIAUX=LHZLVRUEGMKPKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434974
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434974
SCANS=1334
52.63257598876953	3091.36474609375
52.63462448120117	2914.515625
55.0545539855957	22512.087890625
56.049861907958984	41295.609375
57.070289611816406	730239.5625
58.06551742553711	17092.994140625
58.067928314208984	2232.025634765625
59.04950714111328	7479.72265625
61.931644439697266	2275.357421875
66.22129821777344	2608.663818359375
66.2908935546875	2484.394775390625
67.03644561767578	2407.41796875
67.05450439453125	56036.84375
68.04969024658203	30410.478515625
69.07012176513672	3521.614990234375
70.06535339355469	2427707.0
70.40792846679688	2284.299560546875
71.0495376586914	3063.047607421875
71.06067657470703	7411.19482421875
72.08096313476562	718458.0
73.07617950439453	42239.56640625
74.06022644042969	2842.60205078125
80.0496826171875	8547.580078125
81.07003021240234	7787.35693359375
81.51740264892578	3617.775634765625
82.06515502929688	169250.296875
83.06044006347656	36413.125
83.08566284179688	3114.39013671875
84.08078002929688	80619.265625
85.07604217529297	11700.0966796875
88.07571411132812	6998.1416015625
93.0573501586914	2970.71142578125
96.08068084716797	44361.9140625
97.07588195800781	8300.025390625
97.843994140625	3968.56982421875
98.09638214111328	99712.578125
100.07557678222656	131999.171875
108.08052825927734	22438.869140625
109.10108947753906	115194.9296875
117.895751953125	2941.04443359375
120.53084564208984	4336.33203125
125.10718536376953	2554658.25
126.09102630615234	6349.51318359375
127.11154174804688	648724.375
142.0475311279297	24755.91015625
142.13368225097656	31762.46875
144.13807678222656	100111.8203125
154.3959503173828	3460.11083984375
156.1381072998047	22336.802734375
170.878173828125	4752.419921875
174.14907836914062	4860.83935546875
196.1699981689453	20953.5859375
198.1849822998047	1071425.625
199.1797332763672	7001.783203125
256.13067626953125	3244.582763671875
268.23822021484375	22847.91015625
271.1705017089844	3126.18798828125
279.270751953125	3056.805419921875
283.9767150878906	8401.173828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434975
PEPMASS=210.148706
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C8:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C12H23NO4/c1-3-4-5-6-7-8-10(15)13-11(9(2)14)12(16)17/h9,11,14H,3-8H2,1-2H3,(H,13,15)(H,16,17)
INCHIAUX=LHZLVRUEGMKPKV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434975
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434975
SCANS=1748
53.00259780883789	1932.957763671875
55.01823043823242	1575.9749755859375
55.054710388183594	18865.58203125
56.049949645996094	9604.7421875
57.03392791748047	49439.62890625
57.07036209106445	12234.3447265625
58.06556701660156	2255.19677734375
63.052249908447266	1278.5341796875
67.05451965332031	35033.78125
67.05814361572266	1881.6280517578125
70.06534576416016	3567.856201171875
72.64327239990234	1182.5377197265625
79.05484771728516	1445.028076171875
81.0699691772461	5698.814453125
82.06520080566406	4251.40576171875
83.08560180664062	5764.6669921875
83.78729248046875	1219.4871826171875
83.7933120727539	980.5474853515625
84.08071899414062	3565.277099609375
85.02842712402344	212472.765625
86.03617095947266	5276.21337890625
87.0440673828125	4669.13525390625
91.73320770263672	1213.2467041015625
94.06507110595703	2980.19970703125
95.06023406982422	3603.438720703125
96.08080291748047	4011.8623046875
100.07550048828125	3858.53466796875
102.05485534667969	1747.0565185546875
109.1011734008789	15180.6279296875
112.0754623413086	5163.2490234375
112.08653259277344	1931.4246826171875
112.44658660888672	1295.006591796875
114.05474853515625	4300.4765625
118.03492736816406	1437.393798828125
125.2862777709961	1342.2476806640625
126.12736511230469	10329.7548828125
127.2291488647461	1194.5718994140625
128.07040405273438	4826.03369140625
140.07040405273438	17797.1640625
148.65338134765625	1553.4088134765625
152.1438751220703	2211.5869140625
187.62603759765625	1305.395751953125
210.14898681640625	3713.791259765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434976
PEPMASS=244.190578
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)
INCHIAUX=SZUMGHGZFKDFPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434976
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434976
SCANS=2329
50.51818084716797	159767.1875
55.05458450317383	704456.25
57.034080505371094	217625.296875
57.0703010559082	104426336.0
59.01305389404297	373541.8125
59.049530029296875	25560004.0
64.9840316772461	261734.578125
67.05448913574219	7600601.5
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100.07556915283203	26425622.0
101.05960083007812	212371216.0
107.51075744628906	162353.890625
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118.08604431152344	36511048.0
126.099609375	206771.1875
127.11144256591797	5044729.0
203.0148162841797	179516.15625
240.84381103515625	211970.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434977
PEPMASS=226.180024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C8:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)
INCHIAUX=SZUMGHGZFKDFPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434977
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434977
SCANS=2441
55.0546760559082	140537.71875
56.04989242553711	4272.53515625
57.0577278137207	13366.8427734375
57.07029342651367	212106.28125
59.049644470214844	3568.392578125
59.56172561645508	1421.0179443359375
66.14830017089844	1252.86181640625
67.05452728271484	9717.5888671875
72.08097076416016	1913194.875
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93.8996353149414	2083.9638671875
101.05940246582031	1704.5848388671875
109.10098266601562	18368.25
117.9793701171875	2011.71484375
127.11163330078125	27568.00390625
134.156982421875	1498.3382568359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434978
PEPMASS=509.35549
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C8:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)
INCHIAUX=SZUMGHGZFKDFPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434978
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434978
SCANS=2327
51.27958679199219	4442.97265625
52.38652801513672	2567.252197265625
56.598609924316406	2236.820556640625
63.65482711791992	2769.559814453125
103.04832458496094	2656.40771484375
132.11553955078125	2536.2802734375
156.4072723388672	2720.686279296875
162.89590454101562	3946.639892578125
233.51087951660156	2777.335205078125
266.1724548339844	1381434.875
312.72589111328125	2917.2578125
366.18060302734375	2920.452392578125
369.4540100097656	2839.953369140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434979
PEPMASS=266.172553
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)
INCHIAUX=SZUMGHGZFKDFPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434979
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434979
SCANS=2475
52.578861236572266	995.9814453125
53.59282302856445	953.623291015625
57.07033920288086	25173.95703125
67.05451202392578	3316.718994140625
67.6279525756836	1036.2930908203125
72.07718658447266	2705.121337890625
72.0810317993164	42601.49609375
81.0448989868164	2616.41064453125
97.11904907226562	1320.393310546875
109.10136413574219	3147.4365234375
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123.09153747558594	85865.4296875
127.11148834228516	10911.2470703125
140.1179656982422	4982.10302734375
198.18487548828125	14793.1416015625
227.40740966796875	1318.23388671875
254.4304656982422	1439.969970703125
258.8160095214844	1320.142578125
266.1728515625	1821.840087890625
280.83343505859375	1622.056396484375
288.4510192871094	1302.2056884765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434980
PEPMASS=487.373725
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C8:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)
INCHIAUX=SZUMGHGZFKDFPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434980
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434980
SCANS=2325
53.00260543823242	12810.6474609375
55.05465316772461	26782.052734375
57.0703010559082	4742915.0
59.01072692871094	17053.8828125
59.01329803466797	52798.5703125
59.049522399902344	963421.1875
66.69141387939453	10076.7275390625
67.05449676513672	329707.125
68.04971313476562	30364.421875
69.03376007080078	153007.34375
71.08563232421875	14378.0283203125
74.16921997070312	14418.3837890625
81.0698013305664	29592.873046875
83.0855484008789	40399.46484375
85.06480407714844	14790.0390625
86.0600357055664	26845970.0
100.07559204101562	2385242.75
101.05961608886719	12556984.0
109.09346771240234	19594.259765625
109.10107421875	599839.75
118.08606719970703	6067191.5
127.11154174804688	1102980.0
212.16390991210938	12311.4287109375
244.18919372558594	65800.65625
264.7797546386719	11795.353515625
325.78277587890625	12831.845703125
363.1498718261719	11438.236328125
366.970947265625	12447.7431640625
389.9493713378906	13925.7138671875
432.3411560058594	11983.7939453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434981
PEPMASS=261.217016
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C8:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C13H25NO3/c1-4-5-6-7-8-9-11(15)14-12(10(2)3)13(16)17/h10,12H,4-9H2,1-3H3,(H,14,15)(H,16,17)
INCHIAUX=SZUMGHGZFKDFPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434981
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434981
SCANS=1909
55.6598014831543	1092.7591552734375
56.04990005493164	10114.9873046875
57.0532341003418	2334.8662109375
57.0703239440918	112046.4375
58.07361602783203	6383.34716796875
60.0446891784668	1783.5906982421875
62.982261657714844	1159.0115966796875
67.0544662475586	6302.7470703125
74.060302734375	24431.365234375
75.06348419189453	6875.9599609375
88.03929138183594	3693.483642578125
90.054931640625	206951.140625
93.83212280273438	1642.6424560546875
101.20700073242188	1385.8250732421875
102.0550308227539	4511.146484375
103.0584487915039	2055.03759765625
109.1011734008789	8684.974609375
109.95765686035156	1421.10546875
116.07048797607422	10357.642578125
117.073974609375	6875.83740234375
119.74415588378906	1378.781982421875
127.11154174804688	19641.748046875
129.47683715820312	1403.20703125
134.08106994628906	8308.3505859375
135.08457946777344	5073.443359375
135.69862365722656	1508.687255859375
184.55296325683594	1584.0198974609375
243.17791748046875	2053.3037109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434982
PEPMASS=324.177887
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=L-DOPA-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CC1=CC(O)=C(O)C=C1)=O
INCHI=InChI=1S/C17H25NO5/c1-2-3-4-5-6-7-16(21)18-13(17(22)23)10-12-8-9-14(19)15(20)11-12/h8-9,11,13,19-20H,2-7,10H2,1H3,(H,18,21)(H,22,23)
INCHIAUX=MZCHSNGXJBSXAQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434982
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434982
SCANS=2753
57.070274353027344	12562.2353515625
58.073585510253906	1936.0234375
62.102699279785156	1459.37109375
63.282527923583984	1360.384765625
64.38809204101562	1330.7203369140625
70.36881256103516	1385.755615234375
92.16535186767578	1292.8233642578125
119.0495834350586	2957.781982421875
120.0523910522461	2622.316650390625
121.05514526367188	1577.0509033203125
136.07546997070312	25118.365234375
137.05982971191406	3816.13720703125
137.07899475097656	20270.255859375
138.06304931640625	4346.8740234375
138.0812225341797	8027.5986328125
139.0643768310547	4560.0146484375
141.87257385253906	1562.9246826171875
180.07359313964844	4225.42041015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434983
PEPMASS=264.15689
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=PABA-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC1=CC=C(C(O)=O)C=C1)=O
INCHI=InChI=1S/C15H21NO3/c1-2-3-4-5-6-7-14(17)16-13-10-8-12(9-11-13)15(18)19/h8-11H,2-7H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=HCHZQSBSCGUKAA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434983
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434983
SCANS=2125
53.1877326965332	1021.7684936523438
54.536136627197266	945.3421630859375
57.070335388183594	4686.06103515625
85.06461334228516	1458.5035400390625
102.01911163330078	1280.44580078125
108.0790023803711	1194.0198974609375
120.08070373535156	42289.25390625
120.08917236328125	2682.716064453125
121.06463623046875	1555.378662109375
125.94648742675781	1406.1026611328125
138.05270385742188	5709.15576171875
180.10206604003906	2497.929443359375
264.1573181152344	5081.64892578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434985
PEPMASS=318.146515
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=dopamine-C8:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NCCC1=CC(O)=C(O)C=C1)=O
INCHI=InChI=1S/C16H25NO3/c1-2-3-4-5-6-7-16(20)17-11-10-13-8-9-14(18)15(19)12-13/h8-9,12,18-19H,2-7,10-11H2,1H3,(H,17,20)
INCHIAUX=MGRVMTGNRVNIEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434985
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434985
SCANS=3112
51.57101821899414	1508.338134765625
55.054569244384766	2707.982177734375
56.94050598144531	1453.50927734375
57.07032012939453	174504.8125
59.348209381103516	1971.811767578125
59.82192611694336	1968.111083984375
60.57587432861328	1630.87109375
61.58015060424805	1663.7158203125
67.05452728271484	10812.2353515625
72.71695709228516	1623.3389892578125
72.78583526611328	1548.77294921875
73.80970001220703	1662.6671142578125
75.70787811279297	1951.726806640625
81.0699234008789	1912.0023193359375
82.06494140625	3578.13720703125
93.95024871826172	1821.2474365234375
97.0694351196289	2252.2060546875
98.05999755859375	1235878.25
99.06778717041016	720531.25
102.08722686767578	2158.75439453125
109.1010971069336	9248.8955078125
110.05988311767578	3914.369384765625
118.50746154785156	1708.0931396484375
127.11170196533203	5657.296875
128.0263671875	2117.353515625
130.03268432617188	2108.1806640625
130.0417938232422	6601.091796875
130.0860595703125	4815.4033203125
131.08961486816406	3346.427734375
138.0548095703125	46375.65234375
152.58428955078125	1793.4112548828125
158.0811767578125	3483.5537109375
159.9624481201172	2282.18896484375
174.03155517578125	38214.53515625
189.33311462402344	2320.13427734375
192.0419921875	879801.5
301.2632751464844	2036.9964599609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434986
PEPMASS=287.211466
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21)
INCHIAUX=VVGFXNYHWJFNJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434986
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434986
SCANS=3347
53.490806579589844	264651.4375
55.01819610595703	2009209.625
55.054603576660156	1655394.25
57.07027053833008	46554808.0
58.410194396972656	262032.328125
63.02305221557617	427542.46875
67.05134582519531	397060.4375
67.05443572998047	3597614.0
69.06987762451172	465614.1875
74.0599594116211	478200.75
77.03819274902344	409249.125
81.06978607177734	901161.75
83.08541870117188	366541.125
86.00458526611328	297408.25
88.07552337646484	1377263.5
89.03882598876953	406677.84375
91.0538558959961	1550691.75
102.09099578857422	649707.6875
103.05379486083984	747463.875
107.08515167236328	348664.6875
109.1010513305664	3094223.0
110.39695739746094	335848.625
115.0540542602539	2776894.75
117.05735778808594	1553354.375
117.06964874267578	19837414.0
118.06458282470703	2308401.0
125.09514617919922	1503878.0
127.05351257324219	635420.6875
127.11178588867188	1401702.5
128.0492401123047	599275.75
128.06077575683594	460329.96875
130.0642547607422	384057.625
132.08045959472656	6040764.0
143.07289123535156	9849008.0
144.08050537109375	1139469440.0
144.1375274658203	10672466.0
145.0641326904297	3560811.75
146.06126403808594	380391.5625
154.06503295898438	483090.96875
155.05978393554688	2065363.25
158.09645080566406	1081500.25
161.1069793701172	1281059.625
168.08059692382812	635998.875
170.15325927734375	4412150.0
172.07554626464844	6649016.5
182.09580993652344	726525.75
186.0923309326172	425594.28125
200.10671997070312	976173.5625
242.18971252441406	337433.0625
252.17469787597656	554146.125
270.18499755859375	7243790.5
306.2892150878906	304501.34375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434987
PEPMASS=309.193152
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21)
INCHIAUX=VVGFXNYHWJFNJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434987
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434987
SCANS=3356
52.82965850830078	5351.62109375
53.424034118652344	6245.68310546875
74.26909637451172	6470.759765625
74.70570373535156	6345.1591796875
76.92115020751953	6443.9013671875
127.05774688720703	6954.3271484375
156.00216674804688	8851.216796875
171.2572021484375	7587.43701171875
261.11480712890625	9230.1025390625
282.30596923828125	8608.70703125
309.1944580078125	13948.8876953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434988
PEPMASS=573.415544
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C8:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C18H26N2O/c1-2-3-4-5-6-11-18(21)19-13-12-15-14-20-17-10-8-7-9-16(15)17/h7-10,14,20H,2-6,11-13H2,1H3,(H,19,21)
INCHIAUX=VVGFXNYHWJFNJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434988
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434988
SCANS=3354
50.84794616699219	51032.15234375
51.02338409423828	67279.0
55.018463134765625	80788.890625
55.05448913574219	68308.265625
55.81454849243164	44268.734375
57.07027053833008	2580584.25
59.0009880065918	46470.953125
64.58282470703125	64035.16015625
67.054443359375	196109.890625
88.07530975341797	89715.921875
91.05422973632812	79195.078125
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109.10105895996094	239957.328125
115.05382537841797	158984.46875
117.05709075927734	100198.7734375
117.06981658935547	736773.4375
118.06464385986328	141613.125
125.09556579589844	132207.5625
127.11189270019531	340849.84375
128.04873657226562	72033.6015625
132.08050537109375	498230.09375
143.07269287109375	473165.1875
144.08053588867188	115744648.0
144.1378936767578	1265258.125
145.0642852783203	175268.15625
149.45611572265625	67024.6796875
155.05992126464844	93543.234375
159.0911102294922	80528.8671875
161.10687255859375	1280850.375
168.08018493652344	98448.96875
170.15345764160156	540969.1875
172.07565307617188	447471.6875
200.106201171875	109406.890625
212.50709533691406	56258.1796875
252.17555236816406	78855.5859375
270.1846618652344	2536485.0
362.0341491699219	67148.328125
552.2432861328125	60325.2890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434989
PEPMASS=230.175155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C8:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C12H23NO3/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)
INCHIAUX=VPSVFGVVDYMKMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434989
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434989
SCANS=2305
51.40453338623047	49410.58984375
55.018165588378906	73665.4140625
55.05463790893555	229859.78125
57.03386688232422	94025.7734375
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67.05813598632812	129967.390625
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81.06991577148438	233329.421875
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85.06488800048828	97380.9453125
87.04417419433594	208956.234375
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104.07049560546875	51642192.0
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126.12828063964844	81711.1953125
127.11160278320312	2024602.625
130.1244659423828	72030.640625
176.02191162109375	64990.65234375
176.12179565429688	76461.1875
184.1690216064453	304247.96875
211.91055297851562	99102.7734375
211.9280548095703	116069.5625
215.3979949951172	64863.53515625
246.62091064453125	144288.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434990
PEPMASS=212.164476
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C8:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C12H23NO3/c1-2-3-4-5-6-8-11(14)13-10-7-9-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)
INCHIAUX=VPSVFGVVDYMKMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434990
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434991
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434993
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011434994
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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196.0037078857422	10191.302734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011434999
PEPMASS=270.169789
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C8:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C14H25NO5/c1-2-3-4-5-6-9-12(16)15-11(14(19)20)8-7-10-13(17)18/h11H,2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=DBPVCPGXCJXPRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011434999
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011434999
SCANS=1442
53.00286102294922	1416.1114501953125
54.109954833984375	1323.584228515625
55.018333435058594	1387.521728515625
56.04990005493164	15500.1875
57.07029724121094	94951.109375
62.28211212158203	1353.1068115234375
67.05455780029297	3331.136962890625
71.06916046142578	1362.4644775390625
73.27339172363281	1444.4710693359375
84.04443359375	553614.8125
86.06295013427734	1155.52978515625
98.05998229980469	5161.7880859375
109.10124206542969	3287.6650390625
116.07048034667969	69296.25
127.11192321777344	2005.420654296875
144.0653839111328	291175.1875
176.3621826171875	1627.400634765625
193.88455200195312	1658.0361328125
249.0685577392578	1438.08056640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435000
PEPMASS=310.164384
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C8:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C14H25NO5/c1-2-3-4-5-6-9-12(16)15-11(14(19)20)8-7-10-13(17)18/h11H,2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=DBPVCPGXCJXPRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435000
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435000
SCANS=1842
51.892112731933594	1408.4122314453125
53.00277328491211	2601.939453125
55.0547981262207	4179.87939453125
55.364723205566406	1656.744384765625
57.070316314697266	395108.0625
59.049560546875	2594.822998046875
65.03899383544922	4153.64453125
67.05453491210938	27630.51953125
68.99755096435547	3221.081298828125
69.03065490722656	1776.495849609375
69.03392028808594	6947.482421875
71.46411895751953	1729.5103759765625
75.95018005371094	1565.4805908203125
78.91886901855469	1840.941162109375
81.06974792480469	2224.867431640625
83.08567810058594	3990.357666015625
87.40003204345703	1888.169189453125
93.03382110595703	2304.634521484375
107.12721252441406	1800.4317626953125
109.10102844238281	22473.0859375
110.81217193603516	1686.2374267578125
111.0439224243164	12445.7978515625
115.5408935546875	1620.7686767578125
121.02810668945312	14206.375
127.11152648925781	13001.40234375
138.05455017089844	24233.603515625
139.03880310058594	57194.015625
139.04971313476562	3281.19580078125
140.79721069335938	1813.1741943359375
144.13796997070312	5146.92578125
149.02322387695312	390222.8125
155.03369140625	31030.03515625
166.04965209960938	74053.8203125
167.03372192382812	1889090.125
184.06024169921875	32170.96875
188.52029418945312	3666.103759765625
268.668701171875	2132.28662109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435001
PEPMASS=252.156975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A5_54_C8_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C8:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C14H25NO5/c1-2-3-4-5-6-9-12(16)15-11(14(19)20)8-7-10-13(17)18/h11H,2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=DBPVCPGXCJXPRE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435001
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435001
SCANS=2280
52.67411804199219	947.8338012695312
54.309967041015625	927.1715698242188
54.494258880615234	941.2060546875
57.070220947265625	4521.9521484375
72.5406494140625	1019.8414916992188
77.58495330810547	1408.978759765625
109.22095489501953	1207.9268798828125
124.38269805908203	1267.75732421875
126.02201843261719	5241.04443359375
227.4128875732422	1466.3748779296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435002
PEPMASS=273.180865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CC(N)=O)=O
INCHI=InChI=1S/C13H24N2O4/c1-2-3-4-5-6-7-8-12(17)15-10(13(18)19)9-11(14)16/h10H,2-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
INCHIAUX=ODDJEDTXOSFRCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435002
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435002
SCANS=1440
53.00263977050781	8020.5146484375
55.05466842651367	98826.2421875
57.070308685302734	2881706.0
59.04948043823242	11502.7392578125
60.04490661621094	11454.931640625
64.79427337646484	9056.5
67.05451965332031	490295.03125
69.07015228271484	21137.427734375
70.02899169921875	291519.59375
70.06542205810547	25417.65625
71.01293182373047	7766.853515625
71.04951477050781	8934.0634765625
71.08576965332031	2894004.25
74.02384185791016	1007171.75
74.060302734375	30805.494140625
79.05439758300781	20617.927734375
80.1644515991211	7655.08837890625
81.06995391845703	1036601.25
83.08560943603516	46467.84765625
85.0648422241211	23621.33203125
87.05528259277344	3980117.5
88.03926086425781	2731963.5
88.07560729980469	132299.8125
93.09725952148438	7448.771484375
93.47671508789062	7823.2119140625
94.95024108886719	8119.029296875
95.0854721069336	17497.607421875
97.10114288330078	19391.681640625
98.02354431152344	182329.90625
99.00748443603516	216987.84375
99.01350402832031	15610.044921875
100.07565307617188	11630.0791015625
102.09121704101562	58201.6640625
115.0503158569336	15235.8291015625
116.03407287597656	730259.3125
116.10688781738281	15006.76953125
123.10750579833984	10580.9716796875
123.10952758789062	6623.74658203125
123.11660766601562	334018.65625
133.06057739257812	2575135.5
140.14324951171875	30647.158203125
141.1271514892578	601188.25
144.08103942871094	13081.23828125
144.4525146484375	8952.357421875
148.92723083496094	8224.9638671875
155.21510314941406	8459.84375
158.1538543701172	760597.9375
179.46163940429688	10996.994140625
180.13548278808594	8327.6455078125
210.61207580566406	9641.9609375
236.2663116455078	9305.9052734375
256.1566162109375	9990.01171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435003
PEPMASS=295.165558
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CC(N)=O)=O
INCHI=InChI=1S/C13H24N2O4/c1-2-3-4-5-6-7-8-12(17)15-10(13(18)19)9-11(14)16/h10H,2-9H2,1H3,(H2,14,16)(H,15,17)(H,18,19)
INCHIAUX=ODDJEDTXOSFRCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435003
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435003
SCANS=741
54.27277755737305	1219.260498046875
55.054649353027344	15039.28515625
57.07011032104492	1770.6845703125
57.88235092163086	1280.8065185546875
59.394134521484375	1280.695068359375
65.03884887695312	2347.09716796875
68.04972076416016	2857.14697265625
69.03380584716797	7864.62744140625
71.08560943603516	1588.199462890625
72.08061981201172	1554.1529541015625
74.00592803955078	3509.646484375
74.02368927001953	2726.308837890625
84.0807876586914	2751.945068359375
86.05479431152344	2570.4638671875
86.0600357055664	42233.84375
87.04397583007812	3418.2470703125
90.97644805908203	6828.08740234375
92.04935455322266	4741.44921875
94.06523895263672	8089.46533203125
95.06101989746094	1481.408203125
110.05982971191406	2248.0537109375
110.07122802734375	10566.08984375
112.11196899414062	1761.959228515625
120.04426574707031	386634.0625
121.02816772460938	2754.431884765625
138.0548095703125	30143.962890625
150.0548095703125	2189.35498046875
156.07679748535156	1898.2474365234375
163.55638122558594	1384.5672607421875
192.10174560546875	11001.6748046875
210.12298583984375	1814.0103759765625
248.1069793701172	2781.325439453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435004
PEPMASS=246.169987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-8-11(15)13-10(9-14)12(16)17/h10,14H,2-9H2,1H3,(H,13,15)(H,16,17)
INCHIAUX=VNEMFNNZNAOFOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435004
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435004
SCANS=1582
53.00275421142578	10793.595703125
55.01866149902344	8484.494140625
55.05466079711914	120021.4296875
57.070316314697266	5100088.5
59.0495719909668	29121.51953125
60.04478454589844	11474598.0
67.05451202392578	693519.3125
69.07030487060547	22038.265625
69.93350219726562	11585.8408203125
70.02900695800781	125488.1953125
71.08576965332031	4484415.5
78.06761169433594	10856.73046875
79.05440521240234	43824.94140625
79.29094696044922	10520.7119140625
81.0699462890625	1461224.875
83.08544921875	56199.33984375
83.67300415039062	11840.0205078125
84.08084869384766	38220.60546875
85.06493377685547	44881.8515625
85.1015625	11309.6826171875
86.45339965820312	11920.212890625
87.39793395996094	11759.7236328125
88.03926086425781	3498495.5
88.0757064819336	40071.17578125
88.22368621826172	10200.91015625
89.07872009277344	14979.3662109375
95.08556365966797	48812.796875
97.10118865966797	23721.623046875
98.09629821777344	29031.994140625
106.04974365234375	9764073.0
111.97874450683594	13652.501953125
123.11660766601562	262188.8125
141.1271514892578	193582.265625
150.36190795898438	12509.22265625
154.15847778320312	54994.2890625
182.15379333496094	174261.171875
228.1602325439453	62332.00390625
229.14259338378906	21493.3203125
230.57211303710938	12281.4267578125
235.5272216796875	17502.63671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435005
PEPMASS=228.159622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C9:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-8-11(15)13-10(9-14)12(16)17/h10,14H,2-9H2,1H3,(H,13,15)(H,16,17)
INCHIAUX=VNEMFNNZNAOFOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435005
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435005
SCANS=1625
53.00273132324219	1968.0201416015625
55.93479919433594	1821.8778076171875
56.12955856323242	1260.39404296875
57.0703010559082	4049.921875
70.06539154052734	588078.4375
71.08576965332031	95254.0390625
88.07610321044922	1424.7310791015625
99.08032989501953	23409.703125
99.08635711669922	1586.116455078125
103.10823059082031	1490.1070556640625
116.07051849365234	6366.9013671875
123.945556640625	1254.9117431640625
130.0861358642578	347459.96875
133.37815856933594	1512.6455078125
168.1384735107422	4379.06640625
228.23216247558594	4790.794921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435006
PEPMASS=268.151742
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C12H23NO4/c1-2-3-4-5-6-7-8-11(15)13-10(9-14)12(16)17/h10,14H,2-9H2,1H3,(H,13,15)(H,16,17)
INCHIAUX=VNEMFNNZNAOFOO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435006
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435006
SCANS=1585
52.948482513427734	1108.9873046875
57.07029724121094	3116.061767578125
60.891658782958984	1292.4200439453125
65.2099609375	1152.354736328125
67.81828308105469	1107.8575439453125
71.08580017089844	1574.8046875
73.98924255371094	1234.04443359375
80.13806915283203	1065.2529296875
81.07026672363281	1318.9990234375
87.69432067871094	1112.5509033203125
91.45572662353516	1299.201904296875
105.1112289428711	1330.938232421875
105.22667694091797	1315.714111328125
128.01773071289062	5094.64990234375
128.03179931640625	6005.94482421875
128.93228149414062	1175.345947265625
183.94424438476562	1422.211669921875
192.2541046142578	1200.1092529296875
196.7368621826172	1205.6158447265625
215.45281982421875	1388.719970703125
259.1673278808594	1611.79150390625
262.9015808105469	1350.89306640625
270.28253173828125	1445.2294921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435007
PEPMASS=260.185605
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C13H25NO4/c1-3-4-5-6-7-8-9-11(16)14-12(10(2)15)13(17)18/h10,12,15H,3-9H2,1-2H3,(H,14,16)(H,17,18)
INCHIAUX=DZLTYJHUNUIHCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435007
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435007
SCANS=1816
55.05470657348633	172761.859375
56.0499382019043	6462024.5
57.03394317626953	289778.09375
57.07032012939453	6075470.0
58.065589904785156	51557.77734375
58.7431526184082	14890.7177734375
59.04959487915039	22522.611328125
59.740421295166016	15363.078125
67.0545425415039	883792.1875
67.05814361572266	45355.04296875
69.07015228271484	41371.53125
71.04948425292969	20363.86328125
71.08578491210938	5864140.5
71.8010482788086	19034.2265625
74.02379608154297	27644.775390625
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242.17462158203125	77931.6953125
280.56805419921875	20880.623046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435008
PEPMASS=242.175043
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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INCHIAUX=DZLTYJHUNUIHCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435008
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435008
SCANS=2362
53.0028190612793	33792.38671875
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201.59022521972656	19860.9453125
224.1651153564453	106196.734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435009
PEPMASS=282.167633
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C13H25NO4/c1-3-4-5-6-7-8-9-11(16)14-12(10(2)15)13(17)18/h10,12,15H,3-9H2,1-2H3,(H,14,16)(H,17,18)
INCHIAUX=DZLTYJHUNUIHCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435009
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435009
SCANS=1806
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282.2530212402344	36122.8359375
283.97625732421875	8418.2763671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435010
PEPMASS=322.20133
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C9:0 [M+H]+
PI=Dorrestein
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INCHI=InChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-17(21)19-16(18(22)23)13-14-9-11-15(20)12-10-14/h9-12,16,20H,2-8,13H2,1H3,(H,19,21)(H,22,23)
INCHIAUX=HAOZELDGFAHRLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435010
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435010
SCANS=2490
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182.08108520507812	1486374.25
252.1601104736328	23169.630859375
278.8599548339844	20071.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435011
PEPMASS=344.183044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C18H27NO4/c1-2-3-4-5-6-7-8-17(21)19-16(18(22)23)13-14-9-11-15(20)12-10-14/h9-12,16,20H,2-8,13H2,1H3,(H,19,21)(H,22,23)
INCHIAUX=HAOZELDGFAHRLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435011
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435011
SCANS=2495
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435012
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SEQ=*..*
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INCHIAUX=HAOZELDGFAHRLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435012
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435012
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422.59765625	2593.8701171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435013
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435013
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435013
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286.28497314453125	4433789.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435014
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C16H35N3O/c1-2-3-4-5-6-7-11-16(20)19-15-9-8-13-18-14-10-12-17/h18H,2-15,17H2,1H3,(H,19,20)
INCHIAUX=LJJSYUNGDXRLIT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435014
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435014
SCANS=777
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308.2668762207031	135632.734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435015
PEPMASS=230.175237
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C12H23NO3/c1-3-4-5-6-7-8-9-11(14)13-10(2)12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
INCHIAUX=XOBISHCGXXSSNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435015
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435015
SCANS=2560
55.05472946166992	1128970.875
57.070316314697266	37785228.0
59.04962158203125	192357.703125
62.060508728027344	72418.1328125
65.03890991210938	87781.5703125
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71.08576965332031	32169084.0
72.04458618164062	376799.0625
79.05438232421875	169420.03125
81.06995391845703	9927523.0
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84.86019897460938	76804.609375
85.06472778320312	205437.21875
90.05488586425781	80972176.0
91.91502380371094	67818.5
95.08540344238281	260147.4375
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104.63801574707031	67874.859375
123.11662292480469	1678639.875
129.127197265625	111639.3828125
141.12716674804688	2195790.25
152.14340209960938	117197.3125
154.1592559814453	378590.625
162.76873779296875	139898.625
184.16932678222656	272790.6875
210.4241485595703	78933.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435016
PEPMASS=212.164307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C9:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C12H23NO3/c1-3-4-5-6-7-8-9-11(14)13-10(2)12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
INCHIAUX=XOBISHCGXXSSNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435016
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435016
SCANS=3032
52.4979362487793	1184.196044921875
53.00270462036133	2248.717529296875
53.863948822021484	1327.1002197265625
55.05467224121094	3203.5859375
57.070316314697266	148639.9375
67.05453491210938	15624.77734375
69.07001495361328	1832.05859375
71.08576965332031	134842.484375
78.68561553955078	1429.67919921875
80.11143493652344	1405.6441650390625
81.06999969482422	36064.43359375
82.84416198730469	1397.7161865234375
83.08577728271484	2308.361083984375
123.11673736572266	11898.7099609375
141.12725830078125	18359.22265625
177.69610595703125	1783.30322265625
191.87986755371094	1626.24462890625
212.20111083984375	5516.9921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435017
PEPMASS=252.156854
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C12H23NO3/c1-3-4-5-6-7-8-9-11(14)13-10(2)12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
INCHIAUX=XOBISHCGXXSSNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435017
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435017
SCANS=2579
59.851898193359375	1973.845703125
61.81119155883789	1958.0562744140625
64.18588256835938	2154.652587890625
73.69522857666016	2096.433837890625
95.06023406982422	30909.52734375
105.04875946044922	2406.753173828125
112.08683776855469	13633.75
122.4728775024414	2773.92919921875
143.8459014892578	2753.0947265625
188.95106506347656	3193.86865234375
252.15753173828125	3875.158447265625
256.09246826171875	2734.415283203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435018
PEPMASS=459.342521
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C9:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C12H23NO3/c1-3-4-5-6-7-8-9-11(14)13-10(2)12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
INCHIAUX=XOBISHCGXXSSNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435018
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435018
SCANS=2568
51.94358825683594	1616.9564208984375
53.00264358520508	6232.662109375
55.05466842651367	14274.8447265625
57.07032775878906	685166.0
59.04961013793945	4082.75537109375
62.0604133605957	2691.730712890625
67.05452728271484	108825.96875
69.07026672363281	3215.14501953125
71.04932403564453	3053.450927734375
71.0857925415039	658368.3125
72.0446548461914	7100.47998046875
73.06510925292969	2414.947509765625
78.33988952636719	2009.149169921875
78.79077911376953	2574.158447265625
79.05435180664062	4671.818359375
81.06997680664062	237392.421875
83.08555603027344	15033.98046875
85.06470489501953	6485.25
86.0347900390625	2291.1845703125
90.0549087524414	3322372.75
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97.10114288330078	7491.7001953125
117.77098083496094	3485.767822265625
123.11670684814453	103135.1796875
141.127197265625	202295.453125
152.14344787597656	4748.87548828125
154.15911865234375	6731.57861328125
170.15455627441406	6774.49560546875
183.5486297607422	2260.091064453125
184.1698455810547	13281.724609375
198.14833068847656	7146.2802734375
212.16392517089844	7988.24853515625
258.5658874511719	2247.306396484375
299.1621398925781	2305.051513671875
332.41864013671875	2431.07177734375
447.3491516113281	3177.71630859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435019
PEPMASS=497.297729
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C9:0 [2M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C12H23NO3/c1-3-4-5-6-7-8-9-11(14)13-10(2)12(15)16/h10H,3-9H2,1-2H3,(H,13,14)(H,15,16)
INCHIAUX=XOBISHCGXXSSNP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435019
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435019
SCANS=942
55.05463790893555	2633.879638671875
59.8504638671875	1717.9014892578125
79.02616119384766	1711.752197265625
83.06046295166016	8791.544921875
84.04441833496094	19382.466796875
87.4290771484375	1871.78955078125
91.0965347290039	1722.81689453125
93.0446548461914	9250.763671875
95.06008911132812	10600.0458984375
101.05986022949219	2141.115234375
102.054931640625	4087.324462890625
110.07115173339844	409581.53125
111.05517578125	10874.8837890625
121.03923034667969	2959.9384765625
130.04981994628906	17192.638671875
138.0657958984375	12888.412109375
139.04969787597656	2254.237548828125
148.0885467529297	1766.3775634765625
156.0767822265625	36239.3515625
176.0817413330078	7465.10693359375
210.12332153320312	21756.205078125
228.13458251953125	7321.74169921875
233.48309326171875	2342.520751953125
246.64720153808594	1899.10205078125
250.1914520263672	3645.4423828125
266.14801025390625	2893.52880859375
294.144287109375	3545.8095703125
513.9859619140625	2077.894775390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435020
PEPMASS=315.238865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O
INCHI=InChI=1S/C15H30N4O3/c1-2-3-4-5-6-7-10-13(20)19-12(14(21)22)9-8-11-18-15(16)17/h12H,2-11H2,1H3,(H,19,20)(H,21,22)(H4,16,17,18)
INCHIAUX=CZJIQOGWFCTRPK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435020
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435020
SCANS=1080
55.029563903808594	74686.3125
55.0546875	107812.2265625
57.07029342651367	2939930.5
59.04969024658203	28896.263671875
60.05599594116211	4519957.5
67.05451202392578	788483.0625
68.04972839355469	39935.91015625
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72.05586242675781	57206.76171875
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148.30824279785156	24730.859375
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158.09226989746094	14683584.0
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159.07640075683594	264451.21875
166.1588134765625	53541.28125
175.1187286376953	7184908.0
194.18955993652344	47054.0859375
198.18475341796875	79531.7890625
199.18765258789062	152248.109375
209.20040893554688	116925.8671875
210.1849822998047	374241.75
211.21661376953125	171200.5
212.20062255859375	656257.8125
232.89019775390625	23863.310546875
236.21128845214844	36451.94140625
237.1963348388672	117746.109375
238.18087768554688	34545.96875
252.2064208984375	122922.640625
254.2228546142578	37454.87109375
255.2063751220703	737633.25
256.1904602050781	3501924.5
297.2264709472656	28593.486328125
298.2120361328125	493387.28125
315.23895263671875	516802.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435021
PEPMASS=274.164973
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C13H23NO5/c1-2-3-4-5-6-7-8-11(15)14-10(13(18)19)9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19)
INCHIAUX=WAGLTAUOVRMVJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435021
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435021
SCANS=1698
51.22041320800781	1590.53173828125
53.00267791748047	12095.7158203125
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55.05463409423828	24829.291015625
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102.09101867675781	2163.78125
116.03406524658203	649071.5
123.11652374267578	42912.15234375
134.04457092285156	921540.875
141.12704467773438	43988.62890625
158.15371704101562	30811.427734375
164.50608825683594	2044.4957275390625
189.02471923828125	2055.265869140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435022
PEPMASS=256.154219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C9:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C13H23NO5/c1-2-3-4-5-6-7-8-11(15)14-10(13(18)19)9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19)
INCHIAUX=WAGLTAUOVRMVJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435022
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435022
SCANS=1442
52.57578659057617	1338.4111328125
53.002708435058594	4889.32080078125
55.054725646972656	9051.6318359375
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116.03411102294922	20222.232421875
123.11646270751953	13118.36328125
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158.15380859375	72775.7890625
160.72409057617188	1513.465087890625
176.93719482421875	5020.9326171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435023
PEPMASS=296.146785
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C13H23NO5/c1-2-3-4-5-6-7-8-11(15)14-10(13(18)19)9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19)
INCHIAUX=WAGLTAUOVRMVJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435023
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435023
SCANS=1701
50.458656311035156	1029.4327392578125
51.942203521728516	963.6153564453125
55.450889587402344	1047.91015625
56.55059814453125	989.9700927734375
59.39808654785156	1278.3082275390625
68.69912719726562	1175.9742431640625
83.4985122680664	1185.90576171875
100.44575500488281	1238.978271484375
110.07105255126953	6963.86328125
112.14635467529297	1368.9522705078125
152.17396545410156	1220.2467041015625
156.02676391601562	5138.88818359375
160.07127380371094	1311.616455078125
174.41123962402344	1525.12451171875
193.41928100585938	1583.430419921875
254.96121215820312	1459.201416015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435024
PEPMASS=238.144392
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C9:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C13H23NO5/c1-2-3-4-5-6-7-8-11(15)14-10(13(18)19)9-12(16)17/h10H,2-9H2,1H3,(H,14,15)(H,16,17)(H,18,19)
INCHIAUX=WAGLTAUOVRMVJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435024
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435024
SCANS=654
51.02340316772461	2132.887939453125
53.039031982421875	2604.943359375
55.054725646972656	268725.09375
56.04991912841797	4422.392578125
57.07023620605469	4016.1484375
64.304931640625	1749.368896484375
69.17645263671875	2026.5478515625
70.0654525756836	2352.753662109375
71.36914825439453	1651.3477783203125
72.08084106445312	2326.0703125
73.0650405883789	149592.078125
74.0965347290039	2017.9583740234375
76.0148696899414	1717.7105712890625
77.03856658935547	4233.03369140625
79.05449676513672	9567.59375
84.0444564819336	90468.1796875
91.03085327148438	49547.9609375
91.05390930175781	8746.0546875
93.0699234008789	29658.7890625
95.04906463623047	6141.3681640625
95.06031036376953	43207.0
102.0548324584961	5452.27001953125
103.05413055419922	141195.0625
107.04901885986328	54638.08203125
107.05634307861328	2571.675537109375
112.08680725097656	24354.6015625
120.08070373535156	4213467.0
121.06470489501953	3812.905517578125
130.04965209960938	12471.7060546875
131.049072265625	129250.765625
148.07427978515625	2692.67041015625
149.05970764160156	33210.28125
158.69155883789062	1772.144775390625
166.08609008789062	82986.2578125
166.10031127929688	4187.72021484375
173.2007598876953	1861.8216552734375
192.0778045654297	4315.80419921875
212.01513671875	2082.0673828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435025
PEPMASS=316.2229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O
INCHI=InChI=1S/C15H29N3O4/c1-2-3-4-5-6-7-10-13(19)18-12(14(20)21)9-8-11-17-15(16)22/h12H,2-11H2,1H3,(H,18,19)(H,20,21)(H3,16,17,22)
INCHIAUX=QSCHZXPIHZERPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435025
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435025
SCANS=1510
51.339622497558594	8242.0185546875
52.66746139526367	9956.080078125
53.0939826965332	8456.5146484375
54.90119552612305	8429.3974609375
55.018314361572266	10104.236328125
55.054683685302734	108673.640625
56.04988098144531	22003.40625
57.07028579711914	4136464.25
59.049373626708984	19969.85546875
60.24332046508789	10372.62109375
67.05450439453125	769228.875
68.04963684082031	21370.35546875
69.07007598876953	22139.55859375
70.06535339355469	6557836.5
71.04930114746094	38324.4375
71.08573150634766	4414068.0
72.60769653320312	9435.662109375
73.06487274169922	23031.0625
75.95623779296875	10265.9326171875
79.0541000366211	27576.126953125
81.0699234008789	1591175.5
83.08560180664062	54588.76171875
84.04435729980469	29564.046875
85.0649185180664	35843.90625
86.06000518798828	201746.40625
87.0915298461914	53547.30078125
88.0756607055664	32931.8359375
95.0855941772461	29703.6484375
96.04421997070312	75291.7890625
97.07589721679688	154166.90625
97.1010513305664	29808.671875
98.05990600585938	42610.50390625
98.80569458007812	10294.10546875
112.6513900756836	9870.865234375
113.07073974609375	6971702.5
114.0547866821289	1706178.625
115.08641052246094	2002656.5
116.07046508789062	447921.875
123.11658477783203	502743.71875
131.08116149902344	24275.337890625
134.4741668701172	10401.064453125
140.14312744140625	227887.296875
140.32656860351562	11710.931640625
141.0656280517578	213030.28125
141.12710571289062	700485.0
142.04977416992188	135128.484375
158.1537628173828	327697.875
158.4904022216797	11871.9189453125
159.07623291015625	4767646.5
176.10292053222656	23692.853515625
190.39247131347656	11524.2685546875
209.20005798339844	11112.427734375
221.45016479492188	12169.8505859375
256.1903076171875	13668.158203125
294.26739501953125	11241.1904296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435026
PEPMASS=338.204593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O
INCHI=InChI=1S/C15H29N3O4/c1-2-3-4-5-6-7-10-13(19)18-12(14(20)21)9-8-11-17-15(16)22/h12H,2-11H2,1H3,(H,18,19)(H,20,21)(H3,16,17,22)
INCHIAUX=QSCHZXPIHZERPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435026
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435026
SCANS=1507
70.06531524658203	2160.8525390625
92.04689025878906	20398.63671875
107.86184692382812	1466.0115966796875
109.0734634399414	44502.23046875
129.27005004882812	1714.0147705078125
135.05276489257812	4291.2119140625
137.0683135986328	32244.9140625
138.0523681640625	93592.0390625
152.07928466796875	118036.9765625
153.0632781982422	169370.609375
155.07887268066406	28381.595703125
155.31219482421875	1487.483642578125
164.03167724609375	2350.531005859375
180.07418823242188	4707.5625
181.05810546875	58126.37890625
198.08462524414062	134113.453125
202.71693420410156	1456.90576171875
262.1520080566406	2059.170166015625
277.1882019042969	6446.61181640625
310.1300354003906	1662.3411865234375
312.6713562011719	1773.7811279296875
321.1784973144531	14738.845703125
328.1487731933594	1659.6832275390625
337.95306396484375	1686.06640625
338.20526123046875	9482.365234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435027
PEPMASS=288.180562
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C14H25NO5/c1-2-3-4-5-6-7-8-12(16)15-11(14(19)20)9-10-13(17)18/h11H,2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=FIBNNUDKTGPHED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435027
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435027
SCANS=2284
50.90803909301758	1612.621826171875
52.083011627197266	1524.506103515625
53.00273132324219	5647.6962890625
55.018375396728516	3511.165771484375
55.05470657348633	13893.302734375
57.070308685302734	414220.0625
59.013118743896484	3279.025634765625
59.04956817626953	14703.94140625
60.04478073120117	196442.71875
60.16123580932617	1485.7484130859375
66.89445495605469	1699.8084716796875
67.05453491210938	58139.50390625
69.07015228271484	2340.6162109375
70.02906799316406	18691.236328125
71.08576202392578	356229.09375
73.64849090576172	1841.77197265625
74.09660339355469	3867.35107421875
76.72616577148438	1789.9520263671875
79.05418395996094	3595.77294921875
80.84564971923828	1965.20751953125
81.0699462890625	117850.3125
83.08550262451172	4531.1484375
85.06481170654297	4711.6689453125
88.03926086425781	1254498.875
88.77119445800781	1999.3480224609375
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98.02362823486328	4088.65380859375
102.0548324584961	2052299.5
103.05773162841797	2084.156982421875
105.48390197753906	2270.195556640625
113.02313995361328	12368.1337890625
116.70062255859375	2022.9697265625
119.37114715576172	1800.621337890625
119.70632934570312	3021.938720703125
123.1164779663086	22450.177734375
130.04966735839844	34131.73828125
141.12705993652344	20339.22265625
144.0804443359375	2444.562744140625
148.06021118164062	377397.6875
169.8837890625	1727.15234375
188.55972290039062	2067.47509765625
198.18447875976562	2423.145751953125
246.15884399414062	2008.9830322265625
304.0207824707031	2025.044189453125
305.0163269042969	2541.00927734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435028
PEPMASS=270.1698
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C9:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C14H25NO5/c1-2-3-4-5-6-7-8-12(16)15-11(14(19)20)9-10-13(17)18/h11H,2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=FIBNNUDKTGPHED-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435028
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435028
SCANS=1844
53.0025749206543	2647.540771484375
55.05464172363281	6355.9716796875
56.84246063232422	1882.6982421875
57.07029342651367	249221.515625
59.01314163208008	5140.49755859375
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60.044761657714844	881445.875
66.0514907836914	1612.3134765625
67.05450439453125	32261.689453125
69.07013702392578	2248.52685546875
70.0289535522461	33706.14453125
71.01301574707031	2677.997314453125
71.08573913574219	252886.234375
75.58540344238281	1864.058837890625
80.51347351074219	1816.9168701171875
81.06996154785156	66309.2734375
81.07473754882812	4043.236572265625
83.08525848388672	1920.7203369140625
85.0283432006836	8009.517578125
87.04414367675781	2588.51708984375
88.03926849365234	423372.5625
90.04362487792969	2278.211181640625
98.02355194091797	8681.16015625
102.05485534667969	3144594.75
113.01527404785156	3794.4912109375
113.02315521240234	76799.5390625
119.70594787597656	2137.96826171875
123.11663818359375	18435.79296875
130.04931640625	2755.085693359375
141.12718200683594	22299.4375
143.9925994873047	2046.5821533203125
158.15432739257812	2424.26416015625
198.18414306640625	2048.517333984375
203.889892578125	1974.204833984375
210.50071716308594	4599.93115234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435029
PEPMASS=216.159381
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NCC(O)=O)=O
INCHI=InChI=1S/C11H21NO3/c1-2-3-4-5-6-7-8-10(13)12-9-11(14)15/h2-9H2,1H3,(H,12,13)(H,14,15)
INCHIAUX=JXDFEUKNHBHUCP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435029
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435029
SCANS=1866
53.002681732177734	13493.490234375
53.826637268066406	6263.12353515625
53.82891845703125	7617.60107421875
54.16941452026367	4191.37841796875
55.01837158203125	6939.875
55.05466842651367	92697.578125
57.03413772583008	4024.922119140625
57.070316314697266	3259251.5
59.04949951171875	16472.27734375
60.613155364990234	4143.31201171875
60.61567306518555	6757.9765625
60.913082122802734	3936.79296875
64.49951934814453	3973.965087890625
67.05453491210938	379852.4375
67.87767028808594	3683.45556640625
69.070068359375	16267.6982421875
71.08576965332031	2824565.25
73.0653305053711	5477.43994140625
76.03947448730469	3311775.25
78.45552825927734	4415.3125
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85.06494903564453	22809.025390625
85.1012191772461	8420.0166015625
90.05487823486328	10237.6806640625
93.61494445800781	4615.8388671875
95.08550262451172	23988.580078125
97.1010971069336	8473.021484375
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123.11666870117188	134887.0
141.12718200683594	98223.0234375
146.42730712890625	4130.32568359375
147.90382385253906	4096.65087890625
203.83448791503906	4925.328125
215.4559783935547	4073.94482421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435030
PEPMASS=296.196969
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C15H25N3O3/c1-2-3-4-5-6-7-8-14(19)18-12(15(20)21)11-13-16-9-10-17-13/h9-10,12H,2-8,11H2,1H3,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=IJLNWFIGABNKSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435030
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435030
SCANS=990
52.48214340209961	27798.77734375
56.04989242553711	71621.953125
56.47071838378906	30044.3125
57.0703010559082	1542935.875
66.10152435302734	26747.763671875
67.05451202392578	319372.15625
68.04959869384766	39394.78515625
71.08573913574219	1655976.0
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82.05252075195312	171949.875
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93.0446548461914	1077856.125
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110.07117462158203	51275168.0
111.05511474609375	120542.0859375
112.08687591552734	218959.953125
119.65978240966797	32149.28125
123.11682891845703	126247.828125
138.0657958984375	65089.59375
139.04959106445312	91445.21875
141.1271514892578	151632.0625
156.07666015625	16513407.0
176.64349365234375	33808.11328125
234.19691467285156	41384.4609375
250.19032287597656	98943.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435031
PEPMASS=278.186632
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C9:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C15H25N3O3/c1-2-3-4-5-6-7-8-14(19)18-12(15(20)21)11-13-16-9-10-17-13/h9-10,12H,2-8,11H2,1H3,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=IJLNWFIGABNKSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435031
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435031
SCANS=261
56.15547180175781	1273.91455078125
62.19890213012695	1284.4197998046875
70.06522369384766	2885.795166015625
72.32623291015625	1307.808349609375
84.08051300048828	2213.22314453125
98.17061614990234	1373.08154296875
111.08059692382812	1493.89892578125
112.01954650878906	1638.282470703125
113.07070922851562	2025.59765625
120.08063507080078	4864.794921875
131.87294006347656	1631.143798828125
134.09646606445312	2222.679931640625
142.00514221191406	4255.69775390625
149.10699462890625	2544.002685546875
151.12258911132812	11308.943359375
158.00001525878906	2229.115478515625
170.00099182128906	2334.3173828125
175.1228485107422	4348.3037109375
176.13035583496094	3920.203369140625
185.9949493408203	1641.792236328125
189.1388397216797	2905.982666015625
190.1463623046875	4705.1396484375
191.1539764404297	3257.9267578125
195.11180114746094	1857.3607177734375
203.15509033203125	1600.545166015625
204.16212463378906	3150.210693359375
213.00729370117188	1461.267578125
213.9879608154297	2079.8203125
217.16986083984375	99128.3671875
232.1805419921875	4026.29052734375
233.16477966308594	142030.265625
234.19630432128906	56625.43359375
238.95944213867188	1397.117919921875
256.3143615722656	1513.63330078125
278.1860656738281	109168.546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435032
PEPMASS=613.36786
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C9:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C15H25N3O3/c1-2-3-4-5-6-7-8-14(19)18-12(15(20)21)11-13-16-9-10-17-13/h9-10,12H,2-8,11H2,1H3,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=IJLNWFIGABNKSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435032
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435032
SCANS=986
50.06063461303711	1682.650146484375
51.02779006958008	1694.6639404296875
75.76924896240234	2124.82763671875
110.0710678100586	22592.880859375
117.04154205322266	2138.012451171875
120.82930755615234	1942.4097900390625
126.87025451660156	2140.940673828125
132.0531005859375	17031.875
133.03697204589844	16348.572265625
147.56533813476562	2543.2158203125
160.04800415039062	60873.21484375
178.0584259033203	128849.078125
181.1204071044922	4829.18310546875
204.28900146484375	1988.6558837890625
237.6264190673828	2305.6982421875
290.6609191894531	2249.00048828125
292.1878356933594	4282.859375
310.1971130371094	10730.013671875
318.1781921386719	20444.208984375
397.25006103515625	2521.87939453125
432.0397033691406	2138.186767578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435033
PEPMASS=318.178374
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C15H25N3O3/c1-2-3-4-5-6-7-8-14(19)18-12(15(20)21)11-13-16-9-10-17-13/h9-10,12H,2-8,11H2,1H3,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=IJLNWFIGABNKSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435033
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435033
SCANS=980
50.18674087524414	1222.410400390625
51.984317779541016	1512.0765380859375
56.494117736816406	1363.3536376953125
70.06493377685547	1584.009521484375
83.06026458740234	3772.38623046875
83.3049545288086	1442.633056640625
93.04463958740234	4076.40673828125
105.04200744628906	2431.884033203125
110.0711669921875	124536.6640625
117.04216766357422	4813.03125
132.0530548095703	63776.7265625
133.03704833984375	92979.078125
134.06854248046875	4919.2314453125
160.04803466796875	73752.34375
167.08396911621094	1848.7674560546875
178.05850219726562	334570.75
272.17547607421875	2605.55859375
280.20428466796875	1750.051513671875
318.17926025390625	3860.21826171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435034
PEPMASS=591.386025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C9:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C15H25N3O3/c1-2-3-4-5-6-7-8-14(19)18-12(15(20)21)11-13-16-9-10-17-13/h9-10,12H,2-8,11H2,1H3,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=IJLNWFIGABNKSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435034
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435034
SCANS=988
57.070281982421875	2945.646240234375
57.503910064697266	1808.07568359375
70.64999389648438	1649.983642578125
71.0858383178711	4936.16357421875
75.01652526855469	1852.75537109375
81.06990814208984	2484.59814453125
83.06069946289062	3913.259033203125
95.06031799316406	6271.529296875
110.07118225097656	143754.03125
117.33257293701172	2349.032958984375
125.09632873535156	2072.09228515625
131.59881591796875	1994.9276123046875
151.6372833251953	2604.233642578125
156.0767059326172	85629.71875
216.48692321777344	2254.92041015625
237.53970336914062	2037.2381591796875
294.7703552246094	2150.695068359375
481.6425476074219	2507.039794921875
555.2485961914062	2257.32080078125
575.7445678710938	2304.485595703125
578.8198852539062	2362.0810546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435035
PEPMASS=334.152656
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C9:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C15H25N3O3/c1-2-3-4-5-6-7-8-14(19)18-12(15(20)21)11-13-16-9-10-17-13/h9-10,12H,2-8,11H2,1H3,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=IJLNWFIGABNKSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435035
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435035
SCANS=976
56.770267486572266	1124.47216796875
56.965187072753906	1355.0499267578125
61.501564025878906	1605.9681396484375
63.17980194091797	1313.661376953125
78.67066955566406	1602.6744384765625
83.41889953613281	1388.5030517578125
87.401611328125	2059.380615234375
89.19636535644531	1329.9925537109375
98.38520812988281	1377.7183837890625
108.90225219726562	1437.0711669921875
172.5050048828125	1517.318603515625
232.03411865234375	1877.427001953125
240.9755096435547	1583.784423828125
258.13641357421875	1581.9527587890625
297.1474609375	1980.060546875
316.5225524902344	1650.576904296875
332.50244140625	1772.5452880859375
348.6622314453125	1659.2352294921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435036
PEPMASS=272.221786
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C15H29NO3/c1-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12(2)3/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19)
INCHIAUX=MVONDBXVTDGURD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435036
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435036
SCANS=3299
51.849979400634766	35354.69921875
55.05461883544922	554379.75
56.04989242553711	120654.84375
57.070289611816406	15646295.0
59.049442291259766	60334.67578125
67.05448150634766	2181476.75
69.06998443603516	378846.03125
69.07313537597656	46009.78515625
71.08573150634766	15867145.0
73.0650634765625	55110.87890625
79.05430603027344	121692.8828125
81.06993103027344	5271042.0
83.08560180664062	190292.515625
85.06483459472656	100834.453125
86.09640502929688	114669176.0
95.08531188964844	187813.46875
100.07573699951172	189724.65625
115.07525634765625	67954.9375
123.11666107177734	907584.6875
132.10171508789062	15942531.0
141.12716674804688	657939.8125
154.03713989257812	51357.140625
181.3242950439453	48188.296875
196.62420654296875	48348.40625
219.35887145996094	46532.9140625
220.34828186035156	53501.73046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435037
PEPMASS=294.206247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C15H29NO3/c1-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12(2)3/h12-13H,4-11H2,1-3H3,(H,16,17)(H,18,19)
INCHIAUX=MVONDBXVTDGURD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435037
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435037
SCANS=2711
51.02354049682617	10176.56640625
52.78013229370117	6087.302734375
53.002681732177734	11642.6767578125
55.05476760864258	41404.5078125
57.070289611816406	1101948.25
59.049530029296875	9760.837890625
60.931705474853516	7107.35498046875
65.03569793701172	11098.7158203125
65.0386962890625	56928.671875
67.05448913574219	236293.546875
69.07010650634766	16596.84765625
71.08573913574219	1129701.0
74.13926696777344	6467.96826171875
79.05437469482422	33853.125
81.06993103027344	521118.125
83.08561706542969	17728.626953125
85.06476593017578	18396.888671875
87.40206146240234	8306.9013671875
88.07575988769531	17314.818359375
91.05412292480469	1470104.625
107.04871368408203	12415.7822265625
109.06465911865234	150221.15625
119.04900360107422	1156366.375
123.11683654785156	70430.078125
137.0595245361328	17945442.0
141.1271209716797	25639.501953125
154.08602905273438	417839.40625
158.1536102294922	129783.90625
165.05392456054688	7353.19091796875
184.16883850097656	14949.166015625
247.18438720703125	7977.2509765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435038
PEPMASS=287.232795
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-11-14(18)17-13(15(19)20)10-8-9-12-16/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=KPHBQFLTOHTDJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435038
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435038
SCANS=1187
55.05464172363281	184051.828125
56.04988479614258	725911.0625
57.070289611816406	3809015.25
58.77790832519531	32258.908203125
59.04936981201172	35555.1953125
61.30311965942383	28794.19921875
67.0544662475586	881295.8125
69.07001495361328	37769.02734375
71.08573913574219	3854452.5
79.0539321899414	33573.75390625
81.06993103027344	1464769.25
83.08576202392578	53058.49609375
84.08079528808594	88114152.0
85.06461334228516	152335.921875
95.08523559570312	46247.046875
101.10668182373047	175095.125
102.0915756225586	195475.296875
111.09142303466797	48259.03515625
112.07554626464844	483825.3125
123.11663818359375	401415.125
129.09231567382812	79006.28125
129.10203552246094	1484757.625
130.08609008789062	12587708.0
141.12716674804688	594465.0
147.1125946044922	1975797.75
158.1532745361328	53109.1015625
206.46279907226562	33423.15625
216.66725158691406	32972.57421875
223.21771240234375	34595.1875
224.20004272460938	202956.71875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435039
PEPMASS=595.440076
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C9:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-11-14(18)17-13(15(19)20)10-8-9-12-16/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=KPHBQFLTOHTDJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435039
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435039
SCANS=1197
67.63288116455078	1771.560546875
84.08082580566406	19454.375
86.18106079101562	2210.736083984375
109.76935577392578	2109.897216796875
113.96106719970703	2072.984375
126.53108978271484	2089.68798828125
152.07003784179688	2846.78369140625
211.62867736816406	2366.206787109375
214.70388793945312	2204.806396484375
248.19725036621094	2776.935302734375
248.7293243408203	2405.53564453125
264.1932067871094	153743.109375
292.18865966796875	2490.18896484375
309.21466064453125	28983.01171875
390.4115905761719	2341.06005859375
504.6332092285156	2391.911865234375
504.773681640625	2285.785888671875
527.2537231445312	2363.49267578125
529.4663696289062	2116.95068359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435040
PEPMASS=309.217285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-11-14(18)17-13(15(19)20)10-8-9-12-16/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=KPHBQFLTOHTDJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435040
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435040
SCANS=1257
53.00271987915039	2104.37646484375
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106.0650863647461	23055.251953125
107.04903411865234	85881.3046875
108.04428100585938	5908.783203125
109.05193328857422	1901.1234130859375
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110.0711898803711	9001.59765625
117.03350830078125	2662.265869140625
122.0598373413086	3198.956787109375
123.04373931884766	6677.369140625
123.09135437011719	2074.62158203125
123.11674499511719	4555.65234375
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128.07046508789062	6501.453125
133.028564453125	2602.922607421875
133.0755615234375	2454.80908203125
134.0598602294922	75349.84375
135.04388427734375	132511.515625
141.12786865234375	2237.539306640625
149.04676818847656	7185.85009765625
150.05496215820312	3638.83935546875
151.08648681640625	24246.880859375
152.07046508789062	2738681.75
158.15347290039062	12183.404296875
169.09693908691406	59286.3515625
184.1693115234375	7964.97021484375
264.1927185058594	4565.30517578125
273.5962829589844	3800.50390625
315.3127136230469	2056.39306640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435041
PEPMASS=251.209595
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C9:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-11-14(18)17-13(15(19)20)10-8-9-12-16/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=KPHBQFLTOHTDJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435041
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435041
SCANS=1058
55.01840591430664	1553.9056396484375
57.07027053833008	4126.6513671875
64.18916320800781	1079.5465087890625
68.04956817626953	1865.7393798828125
69.07015228271484	1464.000244140625
70.06565856933594	1074.0955810546875
71.08575439453125	3987.319091796875
71.2258529663086	1062.153564453125
78.78040313720703	1091.1744384765625
81.0700912475586	3235.76171875
83.06024169921875	2974.3408203125
83.64189147949219	1238.6824951171875
84.08088684082031	4597.40234375
86.3622055053711	1340.1182861328125
87.39786529541016	1296.431884765625
92.04170989990234	1425.676025390625
94.05250549316406	1644.24951171875
95.06034088134766	83889.5703125
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98.05940246582031	1410.4639892578125
112.08687591552734	46066.3203125
113.09056091308594	2628.466064453125
124.7085189819336	1397.4903564453125
130.08616638183594	1680.6314697265625
131.0564727783203	1334.77587890625
183.81793212890625	1499.7042236328125
251.20982360839844	4585.68408203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435042
PEPMASS=573.458224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C9:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-11-14(18)17-13(15(19)20)10-8-9-12-16/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=KPHBQFLTOHTDJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435042
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435042
SCANS=1196
56.049957275390625	8370.2958984375
57.0703239440918	27042.689453125
58.77641677856445	3727.43115234375
62.03858947753906	1966.666259765625
67.05437469482422	6770.03759765625
67.55936431884766	1990.6007080078125
71.08575439453125	23012.697265625
81.0700454711914	12913.9541015625
84.080810546875	1224886.0
90.16362762451172	2086.2763671875
112.07530212402344	6382.349609375
123.11691284179688	5814.4873046875
129.1020050048828	35153.08203125
130.08612060546875	191370.90625
138.16073608398438	2458.1640625
141.1272430419922	11916.1787109375
147.11273193359375	58763.78125
147.1238555908203	4356.4833984375
224.20066833496094	53084.734375
273.86236572265625	2172.988037109375
287.2326965332031	10671.62890625
310.2058410644531	2469.96630859375
423.68731689453125	2677.3603515625
453.5343017578125	2455.380126953125
454.10870361328125	2336.45458984375
507.7852478027344	2598.75048828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435043
PEPMASS=290.178083
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11-19-2/h12H,3-11H2,1-2H3,(H,15,16)(H,17,18)
INCHIAUX=YWHRCBAUKAHJNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435043
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435043
SCANS=2994
53.00245666503906	12017.79296875
55.01839065551758	9190.9755859375
55.05459976196289	55242.3828125
56.04990005493164	4249409.5
57.03382873535156	21181.90625
57.07027816772461	2059018.75
59.0494384765625	16923.966796875
61.0109748840332	1494005.125
67.05445098876953	311759.0
69.07006072998047	26679.466796875
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75.02632141113281	27319.91015625
79.05451965332031	20931.896484375
79.73954772949219	9539.8701171875
81.06993865966797	666273.3125
82.18423461914062	9719.5947265625
83.08570098876953	28537.416015625
84.04438781738281	60856.37109375
85.02840423583984	80889.8671875
85.0646743774414	13658.732421875
86.05978393554688	9430.5439453125
87.02627563476562	237526.390625
95.08529663085938	17604.0234375
98.05940246582031	13217.0576171875
102.05485534667969	967153.5
104.05270385742188	6959768.0
105.00041961669922	9934.2099609375
105.0367431640625	45616.21484375
123.11664581298828	111984.9296875
133.03155517578125	4449690.5
140.14297485351562	18632.939453125
141.12718200683594	168906.5
150.0581512451172	2078845.375
166.15884399414062	286404.03125
196.16928100585938	605629.875
242.1748504638672	416768.09375
242.19979858398438	20472.74609375
295.2113952636719	12196.1953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435044
PEPMASS=272.16748
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C9:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C14H27NO3S/c1-3-4-5-6-7-8-9-13(16)15-12(14(17)18)10-11-19-2/h12H,3-11H2,1-2H3,(H,15,16)(H,17,18)
INCHIAUX=YWHRCBAUKAHJNJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435044
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435044
SCANS=3380
53.00273895263672	7213.4189453125
55.01816177368164	3120.87890625
55.054683685302734	12011.0947265625
55.79346466064453	1565.876220703125
56.0499267578125	210720.15625
57.0703125	395001.4375
58.073638916015625	36676.3984375
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58.50020217895508	1568.24951171875
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59.076995849609375	3644.899169921875
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86.0964584350586	1308342.875
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95.08540344238281	2524.0322265625
97.06473541259766	1854.4892578125
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100.0755615234375	34775.609375
104.05274963378906	146434.546875
108.33354949951172	3442.739990234375
109.10115051269531	5417.45556640625
112.41797637939453	1831.0731201171875
114.09125518798828	1998.803955078125
115.07521057128906	13192.607421875
123.11688995361328	12296.974609375
125.12374114990234	2497.924072265625
127.11151885986328	5815.4462890625
130.0861358642578	232934.59375
131.0896453857422	237475.8125
132.0909881591797	182569.296875
132.10186767578125	148493.9375
141.12744140625	9767.3701171875
142.12977600097656	1944.1571044921875
146.10694885253906	1509.484619140625
146.11744689941406	32299.77734375
248.94842529296875	1883.8226318359375
250.1719512939453	1719.131103515625
280.09356689453125	2186.50634765625
284.8502502441406	2032.911865234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435045
PEPMASS=273.216993
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C14H28N2O3/c1-2-3-4-5-6-7-10-13(17)16-12(14(18)19)9-8-11-15/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=KDDHHJIHYDPNEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435045
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435045
SCANS=1081
51.576019287109375	29276.234375
52.56075668334961	23619.4296875
54.50110626220703	26349.962890625
55.05479049682617	135575.734375
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100.04663848876953	29545.654296875
102.09049987792969	55018.0234375
115.08646392822266	7044496.5
115.73983001708984	28108.09765625
116.07044982910156	17031744.0
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123.11675262451172	494796.40625
124.42769622802734	27163.52734375
133.09695434570312	1283931.375
140.14332580566406	60784.62109375
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158.15382385253906	714144.625
158.16696166992188	39503.90625
196.6498260498047	27583.244140625
209.20050048828125	76990.421875
210.18435668945312	90466.5078125
256.1906433105469	165554.609375
269.1376647949219	32934.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435046
PEPMASS=237.193819
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C9:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C14H28N2O3/c1-2-3-4-5-6-7-10-13(17)16-12(14(18)19)9-8-11-15/h12H,2-11,15H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=KDDHHJIHYDPNEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435046
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435046
SCANS=1038
51.418033599853516	1033.5980224609375
55.93485641479492	2383.82568359375
62.490116119384766	1077.0517578125
81.51140594482422	1120.4686279296875
93.33413696289062	1538.584228515625
115.45313262939453	1533.85888671875
168.7333221435547	1231.3253173828125
203.6222381591797	1249.7666015625
220.11248779296875	1456.836669921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435047
PEPMASS=306.206262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C18H27NO3/c1-2-3-4-5-6-10-13-17(20)19-16(18(21)22)14-15-11-8-7-9-12-15/h7-9,11-12,16H,2-6,10,13-14H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=KZSWDSPCIBSHEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435047
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435047
SCANS=3326
50.015846252441406	63637.546875
50.74102020263672	58347.97265625
51.02345657348633	124489.65625
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103.0540771484375	5155310.5
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120.08061218261719	202628400.0
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149.05950927734375	2975380.0
166.08602905273438	13577064.0
193.90408325195312	79476.75
228.15701293945312	82280.2578125
253.03115844726562	81802.2578125
297.66107177734375	79703.5546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435048
PEPMASS=344.16217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C9:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C18H27NO3/c1-2-3-4-5-6-10-13-17(20)19-16(18(21)22)14-15-11-8-7-9-12-15/h7-9,11-12,16H,2-6,10,13-14H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=KZSWDSPCIBSHEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435048
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435048
SCANS=2725
53.002655029296875	4677.16259765625
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150.05491638183594	14224.6044921875
151.038818359375	63026.7578125
152.04656982421875	44431.03125
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159.0206756591797	6940.11083984375
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184.16900634765625	14715.287109375
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186.0306396484375	10954.9248046875
187.015380859375	2897983.5
189.3206787109375	1903.653564453125
204.0419158935547	32022.0
304.01751708984375	2422.15673828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435049
PEPMASS=323.230322
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C9:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C18H27NO3/c1-2-3-4-5-6-10-13-17(20)19-16(18(21)22)14-15-11-8-7-9-12-15/h7-9,11-12,16H,2-6,10,13-14H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=KZSWDSPCIBSHEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435049
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435049
SCANS=1326
50.50469207763672	1155.2657470703125
51.082889556884766	1249.0445556640625
51.82600021362305	991.3374633789062
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265.2184143066406	1407.3558349609375
311.5025634765625	1617.9298095703125
323.23089599609375	5803.8447265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435050
PEPMASS=266.141996
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C11H23NO4S/c1-2-3-4-5-6-7-8-11(13)12-9-10-17(14,15)16/h2-10H2,1H3,(H,12,13)(H,14,15,16)
INCHIAUX=JRUSSMKXJQGCHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435050
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435050
SCANS=1355
53.00269317626953	19073.98828125
55.05467987060547	165726.625
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85.06474304199219	38309.30078125
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108.01124572753906	1898754.5
108.99528503417969	32454.11328125
123.10839080810547	15885.515625
123.11666870117188	200459.609375
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175.4214324951172	8098.19775390625
184.16900634765625	30202.267578125
188.59219360351562	8826.21875
226.36978149414062	8190.7216796875
281.97381591796875	10559.2919921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435051
PEPMASS=288.123764
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C11H23NO4S/c1-2-3-4-5-6-7-8-11(13)12-9-10-17(14,15)16/h2-10H2,1H3,(H,12,13)(H,14,15,16)
INCHIAUX=JRUSSMKXJQGCHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435051
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435051
SCANS=1358
56.049888610839844	1663.669189453125
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148.00375366210938	168625.3125
162.86964416503906	1276.9254150390625
176.29656982421875	1725.3214111328125
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243.09417724609375	1415.83984375
270.78533935546875	1412.5589599609375
294.245361328125	1923.211669921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435052
PEPMASS=345.217085
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C20H28N2O3/c1-2-3-4-5-6-7-12-19(23)22-18(20(24)25)13-15-14-21-17-11-9-8-10-16(15)17/h8-11,14,18,21H,2-7,12-13H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=MUQJZEQOTQOMFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435052
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435052
SCANS=3286
53.638912200927734	63914.0859375
55.05467987060547	404734.90625
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63.02328872680664	81888.3046875
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251.20370483398438	142759.421875
281.2021484375	393315.96875
282.18548583984375	92609.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435053
PEPMASS=367.198834
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C20H28N2O3/c1-2-3-4-5-6-7-12-19(23)22-18(20(24)25)13-15-14-21-17-11-9-8-10-16(15)17/h8-11,14,18,21H,2-7,12-13H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=MUQJZEQOTQOMFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435053
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435053
SCANS=3295
71.56336975097656	4623.92431640625
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248.09494018554688	26131.75
294.24273681640625	5844.072265625
325.50469970703125	5272.12841796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435054
PEPMASS=258.206177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C9:0 [M+H]+
PI=Dorrestein
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SMILES=CCCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-10-12(16)15-13(11(2)3)14(17)18/h11,13H,4-10H2,1-3H3,(H,15,16)(H,17,18)
INCHIAUX=YKBRSNDIZZALLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435054
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435054
SCANS=2986
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120.3533935546875	225267.890625
121.59859466552734	230808.6875
123.11662292480469	3470596.5
141.12716674804688	2533601.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435055
PEPMASS=240.195752
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C9:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-10-12(16)15-13(11(2)3)14(17)18/h11,13H,4-10H2,1-3H3,(H,15,16)(H,17,18)
INCHIAUX=YKBRSNDIZZALLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435055
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435055
SCANS=3074
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96.0309829711914	1588.384765625
123.11683654785156	5829.22216796875
125.86522674560547	1349.655517578125
129.8791046142578	1445.006591796875
134.2501220703125	1956.3812255859375
141.1270751953125	8220.5087890625
151.6925048828125	1533.65478515625
221.89175415039062	1539.482666015625
252.28652954101562	1594.5626220703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435056
PEPMASS=537.386581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C9:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-10-12(16)15-13(11(2)3)14(17)18/h11,13H,4-10H2,1-3H3,(H,15,16)(H,17,18)
INCHIAUX=YKBRSNDIZZALLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435056
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435056
SCANS=2984
51.092063903808594	2665.2451171875
62.50424575805664	3025.024658203125
86.07683563232422	3024.85888671875
87.8876724243164	2614.944580078125
125.83710479736328	3003.138916015625
136.39247131347656	2941.032958984375
188.86691284179688	3776.299072265625
193.88912963867188	4317.3564453125
280.18798828125	1209075.25
517.0150146484375	3351.972412109375
539.8422241210938	3922.72607421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435057
PEPMASS=280.188065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-10-12(16)15-13(11(2)3)14(17)18/h11,13H,4-10H2,1-3H3,(H,15,16)(H,17,18)
INCHIAUX=YKBRSNDIZZALLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435057
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435057
SCANS=3115
55.05466079711914	3285.224853515625
57.07027816772461	20995.896484375
58.836875915527344	1089.0135498046875
61.102073669433594	1101.6312255859375
67.05453491210938	3683.10302734375
69.04498291015625	3420.845703125
69.66819763183594	1335.5560302734375
70.03858184814453	1368.443115234375
71.08577728271484	20006.37890625
72.08099365234375	70399.125
81.04480743408203	2923.145751953125
81.06993103027344	8094.224609375
89.0597915649414	1885.9503173828125
116.04208374023438	1318.8074951171875
123.09152221679688	154948.421875
123.11658477783203	4893.8447265625
140.11795043945312	9922.6328125
141.1272430419922	11676.25390625
158.1536407470703	3090.841064453125
203.52932739257812	1415.1121826171875
212.2002716064453	18621.279296875
280.18963623046875	4276.54736328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435058
PEPMASS=515.404673
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C9:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-10-12(16)15-13(11(2)3)14(17)18/h11,13H,4-10H2,1-3H3,(H,15,16)(H,17,18)
INCHIAUX=YKBRSNDIZZALLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435058
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435058
SCANS=2982
53.0025634765625	17698.890625
54.28071212768555	10420.44921875
55.054622650146484	103234.4140625
57.07029342651367	3256006.0
57.24738693237305	11391.3740234375
57.49002456665039	14242.349609375
58.37623596191406	18879.025390625
59.013248443603516	54182.4296875
59.04951858520508	1569712.5
62.09371566772461	12097.744140625
65.0385513305664	16323.603515625
67.05448913574219	633737.25
68.04972076416016	35897.89453125
69.03369903564453	240222.828125
71.04951477050781	19477.546875
71.08573913574219	3481042.5
74.16887664794922	29548.443359375
79.05455780029297	19640.94921875
81.06990814208984	1494005.0
83.08568572998047	59497.8984375
84.04484558105469	14911.4248046875
85.06507110595703	38156.56640625
86.05999755859375	36600240.0
95.08538055419922	23449.759765625
97.10115814208984	21020.064453125
100.0755386352539	3536912.25
101.05955505371094	18133692.0
101.51185607910156	14849.5537109375
118.08602142333984	8305379.5
123.11664581298828	541046.3125
123.12582397460938	19003.291015625
141.1271209716797	857093.625
180.17425537109375	14760.9013671875
234.6051025390625	17252.873046875
258.2059020996094	60990.98828125
268.6091003417969	14225.6220703125
294.24249267578125	16905.14453125
316.2471618652344	13337.1826171875
465.7762145996094	15587.29296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435059
PEPMASS=275.232571
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C9:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C14H27NO3/c1-4-5-6-7-8-9-10-12(16)15-13(11(2)3)14(17)18/h11,13H,4-10H2,1-3H3,(H,15,16)(H,17,18)
INCHIAUX=YKBRSNDIZZALLC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435059
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435059
SCANS=2570
55.054691314697266	2063.37060546875
56.04982376098633	6602.41943359375
57.05320739746094	2010.3536376953125
57.07034683227539	45355.58203125
57.07320022583008	2422.735595703125
57.775394439697266	1212.385009765625
58.07365417480469	2596.308349609375
60.044708251953125	1386.7003173828125
60.33572006225586	1254.244140625
67.05448913574219	5942.88916015625
71.08189392089844	2827.53125
71.08580017089844	41490.41015625
74.06034088134766	15766.4296875
75.06354522705078	4295.72900390625
81.07000732421875	13300.740234375
82.07331848144531	1518.8250732421875
88.0392837524414	1657.990234375
89.07975769042969	1328.2232666015625
90.05494689941406	182130.78125
98.41006469726562	1213.8455810546875
102.05496978759766	3379.130615234375
105.1612319946289	1271.8948974609375
108.92826843261719	1286.34228515625
109.06309509277344	1374.556396484375
116.07059478759766	6043.037109375
116.54396057128906	1394.950439453125
117.07388305664062	2893.300537109375
123.11677551269531	4550.93994140625
133.73500061035156	1268.533447265625
134.0809326171875	7928.6748046875
135.08486938476562	3329.326416015625
135.87754821777344	1422.426513671875
141.12742614746094	11010.0712890625
170.15513610839844	1551.363525390625
205.51730346679688	1577.8228759765625
233.80218505859375	1700.344482421875
275.27691650390625	2213.72412109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435061
PEPMASS=301.227468
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C19H28N2O/c1-2-3-4-5-6-7-12-19(22)20-14-13-16-15-21-18-11-9-8-10-17(16)18/h8-11,15,21H,2-7,12-14H2,1H3,(H,20,22)
INCHIAUX=JHKBQGYMCOBVJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435061
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435061
SCANS=3406
50.675907135009766	171586.359375
51.02342224121094	235850.59375
52.01847457885742	205434.84375
55.01820373535156	1156813.625
55.05467224121094	1146491.375
57.07026672363281	17247108.0
57.3346061706543	172511.5
63.02309036254883	328386.78125
65.0387191772461	399739.71875
67.05438232421875	3094986.5
69.06999969482422	1923079.75
71.0857162475586	18226658.0
74.06025695800781	211969.28125
77.0384521484375	517889.28125
79.0543441772461	621983.1875
81.0699234008789	6961799.5
83.08546447753906	348480.53125
85.69994354248047	262546.5
88.07549285888672	1069377.5
89.03839111328125	471358.34375
90.04564666748047	258585.234375
91.05358123779297	1185149.625
93.06979370117188	400698.21875
95.0490951538086	350886.65625
99.41297149658203	237462.171875
102.09111785888672	495354.625
103.05388641357422	446832.5625
115.05382537841797	2706186.0
116.0489501953125	336202.9375
117.05740356445312	1162392.875
117.06971740722656	14904360.0
118.06443786621094	1754942.5
123.11637115478516	1058525.625
123.12490844726562	241789.53125
127.05412292480469	439149.125
128.0493927001953	358894.875
128.06105041503906	390634.28125
130.06478881835938	372354.40625
132.08059692382812	5659152.5
139.1123046875	557078.4375
141.1271514892578	705277.875
142.06492614746094	276362.71875
143.07278442382812	7815260.0
144.08053588867188	929459264.0
145.0643768310547	3088488.5
154.06561279296875	382757.15625
155.05935668945312	1453639.5
158.0599822998047	350669.28125
158.09664916992188	534969.625
158.15367126464844	8012028.0
158.16690063476562	378023.375
159.09144592285156	340920.125
161.1058807373047	1272781.5
168.08042907714844	504564.5
172.0754852294922	5760662.0
182.09596252441406	559637.25
184.16932678222656	3429150.5
186.0912628173828	762603.875
193.9078826904297	270612.71875
200.10626220703125	721642.375
266.18890380859375	381178.71875
284.2005615234375	5429116.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435062
PEPMASS=323.208987
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C9:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C19H28N2O/c1-2-3-4-5-6-7-12-19(22)20-14-13-16-15-21-18-11-9-8-10-17(16)18/h8-11,15,21H,2-7,12-14H2,1H3,(H,20,22)
INCHIAUX=JHKBQGYMCOBVJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435062
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435062
SCANS=3414
58.12295150756836	5348.2734375
62.76943588256836	6221.7734375
65.25044250488281	7515.99267578125
95.68801879882812	6869.1396484375
218.1739959716797	7764.89306640625
323.20916748046875	34525.1484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435063
PEPMASS=601.447123
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C9:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C19H28N2O/c1-2-3-4-5-6-7-12-19(22)20-14-13-16-15-21-18-11-9-8-10-17(16)18/h8-11,15,21H,2-7,12-14H2,1H3,(H,20,22)
INCHIAUX=JHKBQGYMCOBVJV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435063
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435063
SCANS=3419
51.26271057128906	12981.671875
53.63043975830078	10842.9423828125
55.01822280883789	25296.251953125
57.067604064941406	23512.080078125
57.070274353027344	340230.90625
67.05448150634766	51573.36328125
69.06993865966797	45222.8125
71.08568572998047	365615.21875
81.06999969482422	175532.203125
88.07563781738281	18197.041015625
91.0538101196289	22715.01953125
115.05452728271484	43956.94921875
117.0696792602539	188337.265625
118.06497955322266	39475.37890625
123.11673736572266	53663.640625
132.08065795898438	140767.484375
139.11135864257812	23772.359375
141.1270751953125	58055.203125
143.0731201171875	103302.65625
144.08058166503906	30063328.0
145.06431579589844	22758.517578125
155.05926513671875	18988.638671875
158.1537322998047	397329.40625
159.0914764404297	25840.919921875
161.1070556640625	315423.15625
172.07582092285156	165341.9375
182.0963592529297	20589.01953125
184.16920471191406	140210.84375
231.85302734375	16381.7412109375
263.74505615234375	15930.72265625
284.2004699707031	658942.375
291.4153747558594	16920.353515625
309.8716125488281	16866.123046875
458.60784912109375	21741.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435064
PEPMASS=244.190595
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-9-12(15)14-11-8-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)
INCHIAUX=YJDRJZHPKQHWDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435064
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435064
SCANS=3023
55.01826477050781	84147.7109375
55.05467224121094	573771.625
55.58818435668945	53591.05859375
57.07029342651367	20235082.0
57.28408432006836	58032.6796875
59.04949188232422	169191.1875
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60.037174224853516	65466.05859375
66.69560241699219	57357.1875
67.05448150634766	2974351.5
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71.04934692382812	59973.484375
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73.06488037109375	96660.40625
78.21561431884766	61708.08203125
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80.02079772949219	83161.3203125
81.06993103027344	6885444.5
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85.06480407714844	170343.59375
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90.86601257324219	66619.6953125
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104.07046508789062	55497216.0
123.1164779663086	1118129.375
123.1247787475586	91726.8828125
132.6082763671875	66794.046875
140.14332580566406	87678.2890625
140.85324096679688	97455.7578125
141.12713623046875	1032855.0
157.19290161132812	81133.484375
166.74134826660156	75447.5390625
168.1747283935547	69881.8671875
198.18490600585938	595800.9375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435065
PEPMASS=226.179989
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C9:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-9-12(15)14-11-8-10-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)
INCHIAUX=YJDRJZHPKQHWDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435065
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435065
SCANS=2978
51.363704681396484	1073.95361328125
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435066
PEPMASS=266.17229
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=YJDRJZHPKQHWDF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435066
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435066
SCANS=2114
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225.41807556152344	1617.9730224609375
266.1722412109375	3199.298828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435067
PEPMASS=252.207009
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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INCHIAUX=AZANGMKOJSWQOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435067
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435067
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234.19610595703125	2482454.5
252.20684814453125	8698332.0
267.3073425292969	327350.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435068
PEPMASS=525.388246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C14H25N3O/c1-2-3-4-5-6-7-8-14(18)17-10-9-13-15-11-12-16-13/h11-12H,2-10H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=AZANGMKOJSWQOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435068
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435068
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274.188720703125	2594741.25
311.14141845703125	5951.6630859375
403.478271484375	6366.30859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435069
PEPMASS=274.188629
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C14H25N3O/c1-2-3-4-5-6-7-8-14(18)17-10-9-13-15-11-12-16-13/h11-12H,2-10H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=AZANGMKOJSWQOR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435069
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435069
SCANS=1071
53.002838134765625	2886.836669921875
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274.2187194824219	5675.306640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435070
PEPMASS=229.227782
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHI=InChI=1S/C13H28N2O/c1-2-3-4-5-6-7-10-13(16)15-12-9-8-11-14/h2-12,14H2,1H3,(H,15,16)
INCHIAUX=GYODNLJLBXIXTH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435070
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435070
SCANS=1056
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229.2276153564453	205983.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435072
PEPMASS=302.19622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C9:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHI=InChI=1S/C15H27NO5/c1-2-3-4-5-6-7-10-13(17)16-12(15(20)21)9-8-11-14(18)19/h12H,2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=AYBQCDGZYVDRIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435072
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435072
SCANS=2518
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277.63116455078125	7252.9697265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435073
PEPMASS=284.18574
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
SEQ=*..*
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INCHIAUX=AYBQCDGZYVDRIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435073
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435073
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284.2926940917969	2737.78564453125
END IONS

BEGIN IONS
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
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INCHIAUX=AYBQCDGZYVDRIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435074
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435074
SCANS=2396
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435075
PEPMASS=266.172429
CHARGE=1
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A6_54_C9_0.mzML
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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SMILES=CCCCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
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INCHIAUX=AYBQCDGZYVDRIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435075
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435075
SCANS=3140
50.98997116088867	1112.590087890625
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108.65216827392578	1433.6534423828125
120.07693481445312	1204.8714599609375
126.02195739746094	4879.10693359375
146.26144409179688	1281.0235595703125
153.96347045898438	1276.904541015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435076
PEPMASS=244.190726
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C13H25NO3/c1-3-4-5-6-7-8-9-10-12(15)14-11(2)13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)
INCHIAUX=KMJDEJIZLJQIQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435076
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435076
SCANS=3172
51.36374282836914	121027.484375
55.0546875	1403210.25
57.0703125	29875538.0
59.58222579956055	112299.6796875
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166.158447265625	162313.21875
168.17422485351562	368895.75
198.18472290039062	318823.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435077
PEPMASS=226.179983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C10:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C13H25NO3/c1-3-4-5-6-7-8-9-10-12(15)14-11(2)13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)
INCHIAUX=KMJDEJIZLJQIQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435077
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435077
SCANS=3266
53.00246047973633	2318.102783203125
55.054710388183594	10285.1103515625
57.070308685302734	77031.1171875
58.63930892944336	1497.6104736328125
66.56101989746094	1777.5966796875
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114.95623779296875	5573.52001953125
115.96401977539062	5398.4482421875
116.97187805175781	15571.61328125
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132.96694946289062	4410.06787109375
137.13255310058594	4926.37841796875
148.77587890625	1722.29150390625
155.14212036132812	9253.70703125
161.9696807861328	2298.3271484375
202.9659423828125	1591.462158203125
214.9718475341797	1877.1065673828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435078
PEPMASS=266.172442
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C10:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C13H25NO3/c1-3-4-5-6-7-8-9-10-12(15)14-11(2)13(16)17/h11H,3-10H2,1-2H3,(H,14,15)(H,16,17)
INCHIAUX=KMJDEJIZLJQIQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435078
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435078
SCANS=3173
58.22261047363281	2227.879150390625
62.51675033569336	2022.77197265625
72.04171752929688	1744.9327392578125
80.32803344726562	2135.1884765625
81.27764129638672	2036.6524658203125
88.649169921875	2033.1553955078125
95.06022644042969	22194.005859375
112.08684539794922	14967.841796875
120.25355529785156	2671.8369140625
147.822265625	2114.75927734375
155.0264892578125	2485.080078125
164.4661102294922	2344.54296875
190.5193634033203	2678.747802734375
194.2890167236328	2554.138916015625
283.9944152832031	2638.447265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435079
PEPMASS=329.254478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O
INCHI=InChI=1S/C16H32N4O3/c1-2-3-4-5-6-7-8-11-14(21)20-13(15(22)23)10-9-12-19-16(17)18/h13H,2-12H2,1H3,(H,20,21)(H,22,23)(H4,17,18,19)
INCHIAUX=NYZWKRFOLLVIDM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435079
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435079
SCANS=1418
55.02944564819336	45513.390625
55.05467987060547	91691.859375
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60.0560188293457	2646959.5
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61.7095947265625	17223.474609375
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223.2171173095703	56699.15234375
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266.222412109375	54310.765625
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270.20611572265625	1850262.5
312.22772216796875	243353.546875
329.2538146972656	244571.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435080
PEPMASS=287.196468
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CC(N)=O)=O
INCHI=InChI=1S/C14H26N2O4/c1-2-3-4-5-6-7-8-9-13(18)16-11(14(19)20)10-12(15)17/h11H,2-10H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
INCHIAUX=LAQIBKHSPMNMRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435080
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435080
SCANS=1944
50.32731628417969	6200.1025390625
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154.15855407714844	18125.103515625
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237.8144073486328	6659.89892578125
242.17454528808594	10201.3125
266.98431396484375	6838.56103515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435081
PEPMASS=309.181091
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C10:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CC(N)=O)=O
INCHI=InChI=1S/C14H26N2O4/c1-2-3-4-5-6-7-8-9-13(18)16-11(14(19)20)10-12(15)17/h11H,2-10H2,1H3,(H2,15,17)(H,16,18)(H,19,20)
INCHIAUX=LAQIBKHSPMNMRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435081
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435081
SCANS=589
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166.0862274169922	12137.7783203125
185.07083129882812	5171.1865234375
309.1434326171875	1645.5272216796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435082
PEPMASS=330.238718
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O
INCHI=InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23)
INCHIAUX=FRFNOFHYCNFXKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435082
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435082
SCANS=2010
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99.04399108886719	9259.1171875
99.08029174804688	12601.369140625
113.07078552246094	4536229.5
114.0548324584961	1114132.375
115.08645629882812	1395840.625
116.07044982910156	270295.03125
116.07842254638672	15516.1220703125
130.09681701660156	6870.9541015625
131.08140563964844	10546.6328125
137.13230895996094	152257.453125
141.06570434570312	136910.796875
142.0498809814453	79465.9765625
154.15887451171875	119639.5625
155.1428985595703	244524.703125
159.0762939453125	3004809.5
162.45057678222656	8553.2587890625
172.1693115234375	188788.0
176.10240173339844	17296.6015625
260.70428466796875	6974.86376953125
317.41436767578125	7590.28466796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435083
PEPMASS=352.220467
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C10:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O
INCHI=InChI=1S/C16H31N3O4/c1-2-3-4-5-6-7-8-11-14(20)19-13(15(21)22)10-9-12-18-16(17)23/h13H,2-12H2,1H3,(H,19,20)(H,21,22)(H3,17,18,23)
INCHIAUX=FRFNOFHYCNFXKP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435083
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435083
SCANS=2008
58.233516693115234	1524.487060546875
62.64312744140625	1345.262939453125
92.04714965820312	13504.3818359375
109.07356262207031	31144.41015625
137.0684356689453	25023.88671875
138.0524139404297	63555.98046875
138.4227294921875	1555.1839599609375
147.48500061035156	1735.76611328125
152.0698699951172	1425.04638671875
152.07937622070312	81672.6171875
153.06336975097656	114097.015625
155.07901000976562	20254.267578125
164.0318145751953	1716.127197265625
180.07456970214844	2350.672119140625
181.0423583984375	3525.230224609375
181.05801391601562	37603.359375
191.1132049560547	1632.352783203125
198.0847930908203	90481.6015625
291.20574951171875	3306.865234375
310.17724609375	1896.2200927734375
335.194091796875	6692.91162109375
345.6978759765625	1640.881591796875
352.2215270996094	7100.61865234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435084
PEPMASS=301.212177
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
INCHI=InChI=1S/C15H28N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h12H,2-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21)
INCHIAUX=MZUBOXLGCNTCGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435084
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435084
SCANS=2443
52.06417465209961	21210.646484375
53.00263214111328	24380.287109375
55.05481719970703	58844.546875
55.747215270996094	23078.583984375
57.07032775878906	2589244.5
57.39140701293945	25539.267578125
59.0105094909668	22440.927734375
59.01313781738281	71404.046875
59.04961395263672	381638.53125
60.0447998046875	7585877.5
60.211673736572266	25286.2734375
63.9114990234375	23631.314453125
67.05451965332031	443422.5
67.56209564208984	23731.041015625
69.07012939453125	233355.96875
70.02899932861328	880953.6875
71.08577728271484	3635559.25
79.0540771484375	33228.546875
79.7718505859375	29459.400390625
81.06997680664062	1424456.375
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83.08551788330078	68647.2890625
85.02849578857422	63083.5703125
85.06459045410156	48955.1796875
85.10120391845703	2051236.125
86.91876220703125	31852.830078125
87.0440902709961	122009.6796875
87.05528259277344	5135807.0
88.03926849365234	4939861.5
88.0756607055664	28765.0
95.0854263305664	1929578.5
97.1019058227539	34622.5390625
98.02362823486328	265792.46875
102.05484771728516	53292872.0
113.02320098876953	1270175.0
115.05006408691406	26971.462890625
130.04971313476562	2119809.0
137.13233947753906	111632.7734375
142.89151000976562	31062.154296875
147.0762176513672	2776334.0
148.059814453125	164145.1875
155.14291381835938	421443.0625
165.97720336914062	26991.689453125
172.1692352294922	205877.90625
212.2001190185547	45045.76171875
222.2105255126953	39854.13671875
263.16973876953125	32278.65234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435085
PEPMASS=623.398537
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C10:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
INCHI=InChI=1S/C15H28N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h12H,2-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21)
INCHIAUX=MZUBOXLGCNTCGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435085
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435085
SCANS=2452
51.32568359375	1603.06591796875
81.44718933105469	2106.53662109375
87.40177154541016	2431.47509765625
92.75481414794922	2224.9755859375
110.02108001708984	3746.53369140625
116.40750122070312	2540.6865234375
130.07020568847656	2373.659912109375
151.95526123046875	2079.991455078125
152.03173828125	20460.86328125
169.93670654296875	2244.119384765625
217.72525024414062	2237.009765625
250.149169921875	2517.419189453125
323.1939697265625	931072.3125
440.2539978027344	2448.087890625
561.0013427734375	2726.210205078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435086
PEPMASS=323.193976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C10:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
INCHI=InChI=1S/C15H28N2O4/c1-2-3-4-5-6-7-8-9-14(19)17-12(15(20)21)10-11-13(16)18/h12H,2-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21)
INCHIAUX=MZUBOXLGCNTCGH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435086
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435086
SCANS=1983
50.518253326416016	1040.1700439453125
55.803001403808594	1153.9454345703125
63.21760177612305	1162.896240234375
65.87518310546875	1227.1141357421875
66.25053405761719	1256.1297607421875
79.06368255615234	1321.4066162109375
79.41099548339844	1273.9443359375
83.91475677490234	1253.169677734375
86.24967193603516	1238.6363525390625
123.05277252197266	16415.302734375
124.03675842285156	23281.2421875
125.02139282226562	2529.299072265625
130.6588897705078	1365.46484375
151.0476531982422	105684.765625
152.0316925048828	57098.41796875
152.0703887939453	13426.6298828125
169.05809020996094	31990.92578125
191.52969360351562	1677.703369140625
203.93846130371094	1734.3553466796875
225.82740783691406	1493.583984375
317.1150207519531	1704.2255859375
323.1945495605469	7296.86279296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435087
PEPMASS=302.196307
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C15H27NO5/c1-2-3-4-5-6-7-8-9-13(17)16-12(15(20)21)10-11-14(18)19/h12H,2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=OBACDZMAJJOBJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435087
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435087
SCANS=2917
52.54598617553711	1392.08056640625
53.00267791748047	5076.33154296875
55.01820755004883	2402.12646484375
55.05467987060547	4917.35205078125
57.0703239440918	120090.0859375
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59.04955291748047	6955.7373046875
60.044795989990234	112928.2734375
67.05451965332031	23336.296875
69.07017517089844	12228.4765625
70.02899932861328	7489.87109375
71.08578491210938	157456.78125
81.06996154785156	60573.2890625
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85.1012191772461	73442.6171875
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88.0392837524414	747776.5
95.08545684814453	72471.3046875
102.05486297607422	1245822.625
103.05888366699219	1977.56396484375
107.8013687133789	1711.1455078125
113.02311706542969	5031.41015625
130.0498046875	19508.009765625
131.0049591064453	2075.155029296875
137.13230895996094	3657.828857421875
142.36477661132812	2029.619384765625
148.0602569580078	216418.734375
155.14266967773438	3474.212890625
191.63534545898438	1824.105224609375
212.20156860351562	2363.742919921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435088
PEPMASS=284.18549
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C10:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C15H27NO5/c1-2-3-4-5-6-7-8-9-13(17)16-12(15(20)21)10-11-14(18)19/h12H,2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=OBACDZMAJJOBJC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435088
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435088
SCANS=2446
53.00279235839844	4264.63818359375
54.3398551940918	1710.139404296875
55.01823043823242	3086.72705078125
55.05471420288086	3598.74462890625
56.72605895996094	1560.8419189453125
57.070289611816406	118416.15625
59.01323318481445	2598.332275390625
59.04951477050781	50852.19921875
60.04475784301758	780580.9375
63.82827377319336	1552.603515625
66.56006622314453	1888.2166748046875
67.05450439453125	18015.935546875
69.07019805908203	11730.3759765625
70.0289535522461	33354.5
71.08574676513672	158814.046875
71.17284393310547	1638.393798828125
74.0965805053711	2189.949951171875
75.1406478881836	1999.80712890625
81.06993103027344	51305.2578125
83.08549499511719	2152.0283203125
85.0284652709961	8053.98388671875
85.10118865966797	85960.640625
88.03926086425781	357898.0
89.05987548828125	2146.65380859375
95.0854263305664	61822.15625
98.0237045288086	5641.1552734375
102.05485534667969	2552602.5
113.0231704711914	62677.71875
137.1326141357422	2348.085693359375
153.32489013671875	2340.774169921875
155.1428985595703	7425.66748046875
172.16993713378906	1998.577880859375
210.50157165527344	3375.948974609375
212.2008056640625	3599.310546875
218.72547912597656	1762.4127197265625
219.13400268554688	1882.9615478515625
227.77737426757812	1835.1466064453125
244.6724090576172	1786.6466064453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435090
PEPMASS=230.175176
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NCC(O)=O)=O
INCHI=InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-8-9-11(14)13-10-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)
INCHIAUX=WRRYZYASRAUROW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435090
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435090
SCANS=2492
53.00262451171875	24579.84765625
54.010765075683594	3283.69873046875
55.018348693847656	9586.326171875
55.054664611816406	45674.796875
57.07033157348633	1356327.25
58.065704345703125	5365.09765625
59.049530029296875	3666.170166015625
62.06025314331055	20071.599609375
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76.03949737548828	2451703.25
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137.13211059570312	25483.955078125
155.1427001953125	42775.140625
182.23379516601562	3377.07958984375
212.23721313476562	4508.4296875
230.24790954589844	41816.05078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435091
PEPMASS=212.164453
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C10:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NCC(O)=O)=O
INCHI=InChI=1S/C12H23NO3/c1-2-3-4-5-6-7-8-9-11(14)13-10-12(15)16/h2-10H2,1H3,(H,13,14)(H,15,16)
INCHIAUX=WRRYZYASRAUROW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435091
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435091
SCANS=3170
50.55567169189453	1010.9904174804688
53.002685546875	9079.384765625
55.01840591430664	3210.427001953125
55.054718017578125	9418.0703125
55.81004333496094	1790.07763671875
57.07033157348633	326183.40625
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105.97943115234375	3311.0966796875
137.1322021484375	21582.216796875
155.14288330078125	62708.98828125
163.98509216308594	5173.47509765625
170.15341186523438	1799.952880859375
212.2003173828125	3748.472412109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435092
PEPMASS=310.212596
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-13(16(21)22)12-14-17-10-11-18-14/h10-11,13H,2-9,12H2,1H3,(H,17,18)(H,19,20)(H,21,22)
INCHIAUX=NGZVSLDQFUUQTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435092
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435092
SCANS=1296
54.034183502197266	95800.328125
55.05471420288086	115755.8515625
56.04985427856445	343431.65625
57.070316314697266	2508103.5
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80.47067260742188	56355.421875
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110.07111358642578	153994528.0
111.05482482910156	345330.0
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138.06585693359375	208360.796875
139.05020141601562	199850.078125
155.14303588867188	199460.90625
156.07662963867188	44263692.0
264.20599365234375	164067.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435093
PEPMASS=641.398983
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C10:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-13(16(21)22)12-14-17-10-11-18-14/h10-11,13H,2-9,12H2,1H3,(H,17,18)(H,19,20)(H,21,22)
INCHIAUX=NGZVSLDQFUUQTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435093
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435093
SCANS=1303
52.01124572753906	1700.1754150390625
52.094032287597656	2078.36962890625
56.24462890625	1829.5494384765625
58.04233169555664	1931.8992919921875
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72.6480484008789	1821.718017578125
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132.05319213867188	17674.736328125
133.03688049316406	18446.744140625
160.0480194091797	47395.33984375
178.05845642089844	124115.0625
195.1353759765625	3476.347412109375
203.25184631347656	2001.6063232421875
242.68173217773438	2406.136962890625
306.2010498046875	3452.06591796875
310.5466003417969	2448.72705078125
324.2129211425781	10458.111328125
332.1953125	15507.4599609375
596.5717163085938	2383.2138671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435094
PEPMASS=332.193966
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C10:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C16H27N3O3/c1-2-3-4-5-6-7-8-9-15(20)19-13(16(21)22)12-14-17-10-11-18-14/h10-11,13H,2-9,12H2,1H3,(H,17,18)(H,19,20)(H,21,22)
INCHIAUX=NGZVSLDQFUUQTR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435094
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435094
SCANS=1294
55.61963653564453	1415.1339111328125
58.04401397705078	1336.1329345703125
58.94088363647461	1336.4459228515625
63.834144592285156	1349.4166259765625
69.550537109375	1452.591796875
75.48145294189453	1623.6336669921875
79.608642578125	1471.1888427734375
83.06065368652344	2508.794189453125
89.52842712402344	1684.47705078125
90.53223419189453	1612.365478515625
96.00533294677734	1672.9031982421875
96.4157485961914	1490.476806640625
105.04167938232422	2696.443603515625
110.0711441040039	114212.703125
117.0420150756836	3382.25390625
121.88787078857422	1455.463623046875
132.05299377441406	60469.57421875
133.03704833984375	97825.4609375
134.06863403320312	3585.92822265625
144.08021545410156	1691.7635498046875
160.0479278564453	61578.00390625
160.0613250732422	3063.6953125
163.87210083007812	1651.475830078125
166.7786407470703	1613.60400390625
178.05841064453125	319688.59375
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286.188720703125	1770.255126953125
311.3800354003906	1609.5042724609375
332.19329833984375	3710.775146484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435095
PEPMASS=286.237613
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20)
INCHIAUX=KDQCSJBLQLMYLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435095
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435095
SCANS=3330
51.133026123046875	38377.97265625
55.0546875	295186.59375
56.05003356933594	77489.4765625
56.272438049316406	50486.77734375
57.07033157348633	6051815.5
67.0545425415039	1124009.375
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73.0653305053711	56264.875
79.05469512939453	102139.6328125
79.89366912841797	52465.390625
81.06998443603516	2794203.5
83.08568572998047	120597.8046875
85.06510925292969	53850.57421875
85.10124969482422	3779704.5
86.09645080566406	77005408.0
95.08543395996094	3511950.25
100.0755844116211	1295813.375
109.20321655273438	53300.76171875
113.54541015625	47623.8359375
114.09135437011719	46619.98046875
115.07537078857422	428667.125
132.10179138183594	10961627.0
137.13235473632812	92913.1171875
153.0124053955078	49646.1015625
155.14273071289062	139748.4375
215.63473510742188	48585.08984375
245.0288543701172	59568.85546875
309.7114562988281	48470.44921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435096
PEPMASS=308.221787
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C10:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13(2)3/h13-14H,4-12H2,1-3H3,(H,17,18)(H,19,20)
INCHIAUX=KDQCSJBLQLMYLH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435096
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435096
SCANS=3182
51.02138137817383	2099.218994140625
51.023494720458984	6255.36279296875
52.02109909057617	2266.976806640625
53.0026969909668	8472.8046875
54.89420700073242	1756.9329833984375
55.01837158203125	5807.58154296875
55.05466079711914	14496.810546875
57.07029724121094	293865.8125
62.695640563964844	2084.15966796875
62.83341598510742	1960.027099609375
63.023345947265625	3870.28076171875
65.0386734008789	25944.03515625
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69.07010650634766	47836.58203125
71.04935455322266	4570.68701171875
71.08573913574219	415873.71875
74.06021881103516	3436.908203125
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99.08024597167969	3034.822021484375
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107.04896545410156	4577.03515625
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119.04903411865234	493160.4375
126.85935974121094	2558.76171875
137.0595245361328	8627969.0
152.0706329345703	5546.43017578125
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172.16921997070312	51319.8984375
198.18606567382812	4399.595703125
291.1936950683594	3252.539794921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435097
PEPMASS=301.248492
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=HWNOUKMTAAQVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435097
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435097
SCANS=1584
55.054683685302734	110288.1640625
56.04989242553711	628512.375
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57.0703010559082	1386126.625
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75.09600067138672	27946.416015625
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101.1069107055664	148261.390625
102.0916976928711	129873.109375
112.07568359375	374964.125
129.10203552246094	1096183.75
130.08612060546875	9224648.0
132.33944702148438	27033.384765625
137.00619506835938	25932.06640625
137.13255310058594	111830.28125
147.0327911376953	22733.716796875
147.11260986328125	1400160.375
155.142822265625	160016.96875
164.3839111328125	30108.41796875
172.1696014404297	28080.7734375
238.2163848876953	70611.515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435098
PEPMASS=623.471245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C10:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=HWNOUKMTAAQVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435098
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435098
SCANS=1623
53.795867919921875	1611.7962646484375
54.2379035949707	1649.7900390625
58.437744140625	1879.5311279296875
62.56139373779297	1988.0361328125
152.86355590820312	2215.333740234375
291.2039489746094	19983.982421875
323.23016357421875	143967.796875
405.3082580566406	2083.937255859375
543.682373046875	2146.133056640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435099
PEPMASS=323.232697
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C10:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=HWNOUKMTAAQVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435099
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435099
SCANS=1663
53.86544418334961	1788.859375
57.07032012939453	25665.025390625
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198.18490600585938	2886.41064453125
202.53268432617188	1851.4447021484375
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273.5994873046875	2984.798828125
278.20965576171875	5164.029296875
349.4327087402344	1870.87255859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435100
PEPMASS=265.225403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C10:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=HWNOUKMTAAQVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435100
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435100
SCANS=1413
65.285888671875	1295.682861328125
68.04995727539062	1537.92822265625
81.06983184814453	1665.10498046875
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85.10099029541016	1462.8348388671875
95.06031799316406	80859.6328125
103.05412292480469	4242.515625
103.94705963134766	1428.98046875
110.07120513916016	19284.755859375
112.08684539794922	43148.6015625
112.09420013427734	2839.624267578125
119.2463150024414	1418.1107177734375
120.08062744140625	15239.08203125
135.89663696289062	1210.529296875
149.4466094970703	1510.54296875
156.07583618164062	3373.852783203125
182.2139892578125	1654.6236572265625
224.03602600097656	1296.6627197265625
265.22528076171875	7642.47509765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435101
PEPMASS=601.489446
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C10:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=HWNOUKMTAAQVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435101
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435101
SCANS=1594
51.52228546142578	1976.0531005859375
54.56322479248047	1863.53564453125
54.613380432128906	1793.580810546875
56.04983139038086	5179.26904296875
57.070369720458984	4751.10400390625
57.53205871582031	2026.0089111328125
62.51930618286133	1947.4180908203125
67.05455017089844	2389.11572265625
71.08580780029297	11192.830078125
75.68670654296875	2280.044677734375
81.06987762451172	7245.85302734375
84.08080291748047	666789.5625
85.10099792480469	4568.01611328125
95.08538055419922	5438.66259765625
99.32931518554688	2156.783447265625
112.07576751708984	3760.588134765625
119.20426177978516	1911.2266845703125
129.10202026367188	17831.587890625
130.08612060546875	95699.109375
134.1772003173828	2358.966796875
147.11251831054688	31006.1875
155.14300537109375	3496.624267578125
238.21646118164062	16563.232421875
301.2486267089844	5209.39697265625
373.11798095703125	2618.341552734375
582.4979248046875	2495.01904296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435102
PEPMASS=339.204219
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C10:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-12-15(19)18-14(16(20)21)11-9-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=HWNOUKMTAAQVNH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435102
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435102
SCANS=1624
55.84151840209961	1354.8892822265625
67.25715637207031	1292.4794921875
79.41291809082031	1319.1673583984375
100.1141357421875	1365.4375
116.73250579833984	1487.8515625
137.4481964111328	1490.673095703125
166.54945373535156	1756.08837890625
186.3309326171875	1427.970947265625
199.58665466308594	1594.718017578125
232.04574584960938	1365.24365234375
236.8404541015625	1411.914794921875
275.28411865234375	1511.0908203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435103
PEPMASS=304.193831
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C15H29NO3S/c1-3-4-5-6-7-8-9-10-14(17)16-13(15(18)19)11-12-20-2/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)
INCHIAUX=PECAWSDTQIFOPF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435103
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435103
SCANS=3246
55.054710388183594	58467.19140625
56.049930572509766	6761363.0
57.070308685302734	1748309.25
58.065513610839844	140005.890625
61.01101303100586	2434434.25
67.05455780029297	334178.71875
69.07015991210938	174213.453125
71.08577728271484	2358906.5
74.0238037109375	146106.265625
74.06027221679688	297907.5
75.02652740478516	43419.6328125
78.49272155761719	24201.154296875
79.05437469482422	27374.681640625
81.06998443603516	965201.0
83.08548736572266	45011.51953125
84.04432678222656	89466.5546875
85.02850341796875	91037.1640625
85.10124206542969	1162110.375
87.02629089355469	379911.34375
87.38760375976562	23778.162109375
91.0541763305664	261211.234375
91.52043151855469	24950.54296875
95.0854263305664	1156344.75
102.05489349365234	1556365.625
104.052734375	11310270.0
105.00032043457031	30687.958984375
105.03694915771484	58646.51171875
105.09617614746094	22055.572265625
121.4933090209961	24966.65625
133.0316162109375	7536927.5
137.13258361816406	69600.8671875
150.05821228027344	3497960.25
154.15887451171875	43439.3515625
155.14352416992188	114840.0859375
180.17446899414062	482028.375
210.1851043701172	920463.0625
212.23728942871094	53012.00390625
256.1905517578125	598127.625
289.77508544921875	26091.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435104
PEPMASS=320.222208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435104
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435104
SCANS=3346
51.023536682128906	89233.5546875
55.054622650146484	206383.28125
57.07035446166992	4796314.0
67.05455017089844	884995.5
69.07007598876953	267979.96875
71.0857925415039	6028687.5
79.05445861816406	296082.5625
81.07003784179688	2231819.5
83.08565521240234	216803.796875
85.10125732421875	2729941.75
91.05394744873047	270129.09375
93.06993103027344	460688.4375
95.04898071289062	132850.5625
95.08544158935547	2815847.0
103.05412292480469	2931480.0
107.04908752441406	1230279.125
120.0807113647461	121267232.0
131.0490264892578	3972360.75
137.1327362060547	133270.34375
149.05979919433594	1713609.875
166.086181640625	8137148.0
195.8990020751953	123334.984375
334.8978271484375	107334.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435105
PEPMASS=358.177826
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C10:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435105
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435105
SCANS=3175
51.02358627319336	3536.40380859375
53.002593994140625	7631.27685546875
53.03895568847656	5078.86572265625
55.01845169067383	7288.50927734375
55.05476760864258	27539.638671875
55.05683517456055	4332.90771484375
55.90149688720703	4156.7568359375
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59.41606140136719	4334.50341796875
67.05451965332031	87851.703125
68.99728393554688	51499.01171875
69.0701675415039	43367.0234375
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77.03876495361328	16384.345703125
79.05419921875	20841.90234375
81.03350830078125	11025.2626953125
81.0699691772461	243918.171875
83.08536529541016	15059.0849609375
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85.06494140625	10735.04296875
85.10120391845703	234522.65625
85.96253967285156	4393.27880859375
86.06007385253906	8114.18017578125
87.87136840820312	3840.555419921875
88.07560729980469	22033.66015625
88.23638153076172	4245.150390625
89.01509857177734	17394.427734375
93.06999206542969	7932.91748046875
95.04905700683594	55141.39453125
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101.01483154296875	5283.6015625
101.0596694946289	4693.78369140625
102.03652954101562	4780.52734375
102.0909652709961	9214.927734375
105.03345489501953	12515.0830078125
107.36421203613281	5235.63623046875
109.02836608886719	12743.4814453125
113.01498413085938	54710.38671875
117.00996398925781	57699.51171875
122.06013488769531	6150.43798828125
122.99930572509766	6729.984375
123.0438461303711	125652.890625
133.0283203125	67552.5390625
134.03582763671875	30471.052734375
137.132080078125	6547.23583984375
139.03944396972656	21849.765625
140.02598571777344	14851.4501953125
141.0099334716797	478488.46875
150.0550994873047	39302.7578125
151.03871154785156	179679.421875
151.06283569335938	12145.0849609375
152.04678344726562	136268.703125
155.14288330078125	8677.576171875
157.0045166015625	11012.1279296875
159.02101135253906	22225.197265625
168.0207977294922	17357.01953125
168.06549072265625	75685.5703125
169.00489807128906	398353.71875
172.16920471191406	100442.671875
185.00079345703125	6441.5859375
186.03079223632812	38587.15234375
187.01541137695312	9668993.0
198.18495178222656	35955.41015625
204.04176330566406	104679.03125
313.8813171386719	4783.638671875
323.3195495605469	5254.51025390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435106
PEPMASS=337.245854
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C10:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-11-14-18(21)20-17(19(22)23)15-16-12-9-8-10-13-16/h8-10,12-13,17H,2-7,11,14-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=BPZWMTJHFOPXCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435106
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435106
SCANS=1745
55.825321197509766	1322.7137451171875
56.1139030456543	1126.9820556640625
60.72647476196289	1104.603515625
90.40287017822266	1356.0244140625
94.14039611816406	1257.5618896484375
100.759521484375	1342.9151611328125
136.07505798339844	1769.9854736328125
136.14657592773438	1292.1419677734375
144.12648010253906	1637.2176513671875
154.25999450683594	1470.8997802734375
196.71163940429688	1466.1156005859375
209.1468505859375	1913.0770263671875
268.8273010253906	1618.076171875
337.2459411621094	11793.87890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435107
PEPMASS=260.18586
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C13H25NO4/c1-2-3-4-5-6-7-8-9-12(16)14-11(10-15)13(17)18/h11,15H,2-10H2,1H3,(H,14,16)(H,17,18)
INCHIAUX=AFYMQZVURIZOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435107
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435107
SCANS=2133
55.05463790893555	124778.4921875
57.0703125	2431566.75
60.044776916503906	10816518.0
67.05449676513672	451620.71875
69.07012939453125	258845.515625
70.02892303466797	129610.5078125
70.0654525756836	14951.8486328125
71.08576965332031	3415634.0
73.27227020263672	11805.8916015625
79.05432891845703	25813.337890625
81.06998443603516	1141648.0
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85.0648193359375	53797.91796875
85.1012191772461	1704433.875
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97.10111236572266	23200.283203125
98.09629821777344	57875.0546875
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106.04978942871094	10022285.0
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153.19375610351562	12343.615234375
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168.17445373535156	60025.90625
196.16944885253906	136780.5625
235.52688598632812	19090.935546875
242.1754150390625	59548.20703125
243.1580810546875	15112.1494140625
244.9837646484375	16188.39453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435108
PEPMASS=282.167351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C10:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C13H25NO4/c1-2-3-4-5-6-7-8-9-12(16)14-11(10-15)13(17)18/h11,15H,2-10H2,1H3,(H,14,16)(H,17,18)
INCHIAUX=AFYMQZVURIZOSA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435108
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435108
SCANS=2136
55.336448669433594	1187.6328125
58.186927795410156	1115.553955078125
60.094200134277344	1379.4617919921875
71.08584594726562	2305.16650390625
85.1120376586914	1261.2574462890625
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115.60011291503906	1401.6265869140625
116.20088958740234	1294.716064453125
128.01756286621094	3255.499267578125
128.0316162109375	5785.7939453125
180.28024291992188	1341.844970703125
191.13465881347656	1579.2723388671875
222.90328979492188	1580.76806640625
241.36061096191406	1306.0301513671875
276.9740295410156	1599.137939453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435109
PEPMASS=280.157504
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C12H25NO4S/c1-2-3-4-5-6-7-8-9-12(14)13-10-11-18(15,16)17/h2-11H2,1H3,(H,13,14)(H,15,16,17)
INCHIAUX=PPQGKIDZESAVRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435109
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435109
SCANS=1849
53.00263214111328	18233.181640625
55.054691314697266	108804.328125
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241.26876831054688	12186.1015625
281.97454833984375	10353.1640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435110
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INCHIAUX=PPQGKIDZESAVRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435110
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435110
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198.18499755859375	8232.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435111
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INCHIAUX=PPQGKIDZESAVRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435111
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435111
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435112
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INCHIAUX=UOLTXYFSJKYBBV-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435112
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435112
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435113
PEPMASS=256.190794
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
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INCHIAUX=UOLTXYFSJKYBBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435113
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435113
SCANS=3046
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238.1800994873047	64849.87109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435114
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INCHIAUX=UOLTXYFSJKYBBV-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435114
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435115
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INCHIAUX=AYFVGKNJGXCSDI-UHFFFAOYSA-N
PUBMED=N/A
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USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435115
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435116
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435117
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435118
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435118
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435118
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435119
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435119
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435119
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216.1860809326172	174708.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435120
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CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
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INCHIAUX=OUCCJWNTVXTJDS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435120
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435120
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435121
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435121
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435121
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435124
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INCHIAUX=XUSCYHABPVPGGG-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435124
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435124
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183.10948181152344	16553.3671875
249.48196411132812	1922.091796875
337.2237243652344	2963.5146484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435125
PEPMASS=629.478314
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INCHIAUX=XUSCYHABPVPGGG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435125
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435125
SCANS=3422
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386.6899719238281	20649.626953125
508.0663757324219	21912.68359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435126
PEPMASS=258.206392
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
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INCHIAUX=BARYBGIAWGGBOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435126
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435126
SCANS=3263
52.42217254638672	67992.9140625
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212.2006378173828	722475.75
246.61801147460938	95505.796875
262.9065246582031	74150.515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435127
PEPMASS=240.195529
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C10:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=BARYBGIAWGGBOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435127
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435127
SCANS=3259
51.18547821044922	1305.72607421875
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243.47872924804688	1697.993408203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435128
PEPMASS=280.18812
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C10:0 [M+Na]+
PI=Dorrestein
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INCHIAUX=BARYBGIAWGGBOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435128
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435128
SCANS=2741
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134.07745361328125	1324.07666015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435129
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INCHIAUX=ONCMNWUKFWOQBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435129
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435129
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226.0395965576172	6150.7255859375
339.6908874511719	6443.89404296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435130
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INCHIAUX=ONCMNWUKFWOQBZ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435130
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435130
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435132
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SEQ=*..*
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INCHIAUX=WSJCTRAECJWNOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435132
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435132
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435133
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C10:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C14H25NO5/c1-2-3-4-5-6-7-8-9-12(16)15-11(14(19)20)10-13(17)18/h11H,2-10H2,1H3,(H,15,16)(H,17,18)(H,19,20)
INCHIAUX=WSJCTRAECJWNOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435133
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435133
SCANS=1948
53.00261306762695	6305.4677734375
55.018306732177734	3039.446044921875
55.054622650146484	4000.695556640625
57.0703239440918	112766.4375
63.87619400024414	1231.02197265625
67.05452728271484	22708.771484375
69.07017517089844	14114.6572265625
70.02888488769531	8886.3076171875
70.06534576416016	9864.3115234375
71.08576965332031	140638.90625
74.02384185791016	2196.274658203125
74.06022644042969	5370.69287109375
79.05403137207031	1629.84423828125
81.06995391845703	54696.765625
83.08565521240234	4060.093017578125
85.06482696533203	2150.95703125
85.10118103027344	63678.5390625
87.0552978515625	1716.126708984375
88.03926849365234	198328.671875
88.07568359375	21696.1796875
93.07011413574219	1502.1468505859375
95.08540344238281	73266.5390625
97.10118865966797	2219.0654296875
98.0235366821289	18920.328125
99.00758361816406	33929.3671875
102.09139251708984	11194.73046875
116.03416442871094	11481.9091796875
116.10720825195312	2679.05029296875
130.0860595703125	6054.54296875
137.13221740722656	4432.54736328125
149.18177795410156	1354.4290771484375
149.32278442382812	1479.5257568359375
155.14308166503906	6035.82666015625
172.16934204101562	52400.49609375
186.29212951660156	1690.943603515625
206.35293579101562	1524.16015625
236.8917999267578	1517.3834228515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435134
PEPMASS=287.232622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-8-11-14(18)17-13(15(19)20)10-9-12-16/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=WALYGZUGCXBQJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435134
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435134
SCANS=1447
52.20415496826172	19497.341796875
55.054630279541016	68063.3828125
57.070316314697266	1451627.25
60.563880920410156	21302.33203125
67.05460357666016	281675.65625
68.04960632324219	108673.65625
69.07018280029297	162490.234375
70.06537628173828	48334072.0
71.04930114746094	192021.703125
71.08575439453125	2163210.75
74.02379608154297	37394.20703125
81.06996154785156	932260.4375
83.08523559570312	54986.84765625
85.1011962890625	1180068.875
87.09170532226562	93938.734375
88.07592010498047	162124.640625
95.08541870117188	1040845.4375
95.20339965820312	25383.537109375
97.07612609863281	245845.234375
98.05998992919922	430922.875
99.04425811767578	36905.18359375
115.08647918701172	4454281.5
116.07047271728516	10381216.0
133.09695434570312	907987.5
137.13232421875	82423.875
154.1585693359375	29020.09765625
155.1426544189453	184356.609375
161.192626953125	26031.09765625
168.82864379882812	22653.39453125
172.1691131591797	371813.96875
209.6912078857422	24261.052734375
223.21636962890625	33736.4375
224.19773864746094	32760.60546875
270.20654296875	117692.203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435135
PEPMASS=269.222352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C10:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-8-11-14(18)17-13(15(19)20)10-9-12-16/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=WALYGZUGCXBQJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435135
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435135
SCANS=1278
53.00271224975586	1012.9501342773438
57.07038116455078	7539.20458984375
60.45121765136719	1292.27734375
67.0548095703125	1865.937744140625
69.06996154785156	1413.032470703125
70.06539154052734	66937.5234375
71.08576202392578	7323.6318359375
71.20413208007812	1261.6776123046875
81.06986236572266	3076.0595703125
85.10135650634766	3737.05322265625
87.09185791015625	1972.6505126953125
95.08540344238281	4603.1318359375
97.0759506225586	6893.69970703125
98.06014251708984	7680.892578125
102.70685577392578	1267.0648193359375
115.08647918701172	136226.765625
121.6188735961914	1402.7296142578125
125.0431900024414	1213.31396484375
131.7838592529297	1365.2869873046875
131.9158935546875	1319.78515625
154.15869140625	2667.427978515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435136
PEPMASS=309.21463
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C10:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-8-11-14(18)17-13(15(19)20)10-9-12-16/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=WALYGZUGCXBQJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435136
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435136
SCANS=1277
56.604679107666016	1131.40625
62.01221466064453	1046.4715576171875
69.19548797607422	1228.1412353515625
71.33759307861328	1235.8153076171875
76.28727722167969	1187.3173828125
79.05842590332031	1195.5894775390625
94.81185913085938	1417.0235595703125
96.34197998046875	1669.142578125
103.41342163085938	1508.0491943359375
104.3522720336914	1328.406494140625
106.61595153808594	1240.9315185546875
121.0651626586914	1652.1650390625
137.06837463378906	47421.30078125
138.05270385742188	1728.4139404296875
212.94842529296875	1465.5877685546875
279.48980712890625	1688.4329833984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435137
PEPMASS=251.209426
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C10:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C15H30N2O3/c1-2-3-4-5-6-7-8-11-14(18)17-13(15(19)20)10-9-12-16/h13H,2-12,16H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=WALYGZUGCXBQJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435137
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435137
SCANS=1384
53.643943786621094	1107.4365234375
56.37883758544922	1004.08349609375
124.68057250976562	1409.892578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435138
PEPMASS=352.209196
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=L-DOPA-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NC(C(O)=O)CC1=CC(O)=C(O)C=C1)=O
INCHI=InChI=1S/C19H29NO5/c1-2-3-4-5-6-7-8-9-18(23)20-15(19(24)25)12-14-10-11-16(21)17(22)13-14/h10-11,13,15,21-22H,2-9,12H2,1H3,(H,20,23)(H,24,25)
INCHIAUX=BBWJPDXZAXDYCQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435138
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435138
SCANS=3194
60.23428726196289	1738.412109375
66.31059265136719	1218.336669921875
70.06521606445312	1391.322265625
76.9704818725586	1259.0146484375
91.79979705810547	1308.5660400390625
95.0854721069336	2167.727783203125
138.05441284179688	1931.87451171875
144.31936645507812	1486.865966796875
152.0680389404297	14438.8876953125
152.0782012939453	1590.601806640625
153.0522003173828	18286.916015625
166.04998779296875	3767.0498046875
180.06304931640625	35066.3125
198.0735321044922	17427.033203125
222.63328552246094	1543.06591796875
224.7587432861328	1584.90625
257.967041015625	1646.1802978515625
352.2093200683594	4067.7109375
370.52105712890625	1713.4576416015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435139
PEPMASS=266.222606
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C15H27N3O/c1-2-3-4-5-6-7-8-9-15(19)18-11-10-14-16-12-13-17-14/h12-13H,2-11H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=ZEPLTGBMEZVXSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435139
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435139
SCANS=1424
54.03436279296875	271182.5625
55.05463790893555	215264.15625
57.07027816772461	11703518.0
59.81047058105469	219283.796875
67.04182434082031	612924.0
67.05440521240234	2055106.5
68.04972076416016	12586248.0
68.05342864990234	620805.9375
69.0700912475586	878292.0
70.86981964111328	390401.15625
71.08573913574219	15539062.0
81.06988525390625	4516935.0
81.63926696777344	658673.9375
83.06039428710938	18906020.0
83.08546447753906	295718.5625
85.10116577148438	8810198.0
86.05988311767578	330300.28125
95.06024932861328	638456192.0
110.0714340209961	538189.5
112.08673858642578	357835968.0
137.1322021484375	421504.25
155.1428680419922	547376.125
161.53480529785156	292993.96875
172.1691131591797	994793.125
223.74847412109375	328375.75
248.2126007080078	1525931.875
261.2608337402344	263646.40625
266.22222900390625	5308370.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435140
PEPMASS=553.419448
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C10:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C15H27N3O/c1-2-3-4-5-6-7-8-9-15(19)18-11-10-14-16-12-13-17-14/h12-13H,2-11H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=ZEPLTGBMEZVXSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435140
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435140
SCANS=1437
53.232486724853516	2293.71240234375
69.66326904296875	2740.265869140625
77.3509750366211	2539.684326171875
78.31465911865234	2692.397705078125
80.47508239746094	2601.959716796875
80.88301849365234	2819.04443359375
82.05924224853516	2249.33935546875
95.06031036376953	5044.259765625
112.08722686767578	4789.91796875
125.0593490600586	3346.453369140625
134.06869506835938	5304.85888671875
159.62130737304688	2941.414306640625
189.17764282226562	2871.26025390625
241.97930908203125	2867.38623046875
276.4033203125	2859.513671875
288.2044372558594	2209878.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435141
PEPMASS=288.204342
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C10:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C15H27N3O/c1-2-3-4-5-6-7-8-9-15(19)18-11-10-14-16-12-13-17-14/h12-13H,2-11H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=ZEPLTGBMEZVXSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435141
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435141
SCANS=1479
54.53495407104492	1383.2877197265625
57.0703125	24782.328125
58.07366180419922	10343.5
66.43804168701172	1534.744384765625
67.05458068847656	5233.17431640625
68.05770111083984	1774.3330078125
69.07022094726562	3552.1748046875
69.08246612548828	3480.20458984375
70.06538391113281	899927.0
71.0494155883789	4131.06103515625
71.06230926513672	24871.57421875
71.06869506835938	320428.84375
71.08576965332031	39141.4609375
72.08905029296875	17490.580078125
81.06990814208984	10928.8837890625
82.0733413696289	7506.0556640625
85.1011962890625	21433.37890625
86.10455322265625	12374.8828125
88.07566833496094	2569.913330078125
95.08544158935547	16617.654296875
96.08902740478516	9394.1875
97.07633972167969	3450.148681640625
98.05994415283203	7347.517578125
99.06317901611328	2962.972900390625
103.29463958740234	1860.647705078125
115.08654022216797	77264.9140625
116.0705337524414	181967.15625
116.08970642089844	40513.62890625
117.06742858886719	4928.82421875
117.07390594482422	83746.4453125
133.09713745117188	13972.154296875
134.1007843017578	5306.267578125
155.1426544189453	2460.479736328125
156.1467742919922	2958.3193359375
172.16905212402344	2275.25927734375
173.17269897460938	5023.01806640625
271.2076416015625	2785.546142578125
288.2045593261719	58618.04296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435142
PEPMASS=531.437726
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C10:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C15H27N3O/c1-2-3-4-5-6-7-8-9-15(19)18-11-10-14-16-12-13-17-14/h12-13H,2-11H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=ZEPLTGBMEZVXSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435142
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435142
SCANS=1425
53.00273895263672	2656.710205078125
55.054866790771484	3186.487548828125
57.070281982421875	70147.5546875
57.710323333740234	2556.12890625
65.27180480957031	3008.882080078125
67.04193878173828	9427.283203125
67.05437469482422	16033.2421875
68.04976654052734	154483.203125
69.07010650634766	5793.9873046875
70.86971282958984	5248.80029296875
71.08575439453125	95247.65625
75.37026977539062	2643.673583984375
78.59056854248047	3636.337890625
81.06985473632812	42570.6953125
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110.07108306884766	10053.8095703125
112.08674621582031	5911426.5
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155.14321899414062	7886.94873046875
172.16940307617188	13159.50390625
248.21197509765625	176435.03125
266.222412109375	973798.625
288.203125	5655.98583984375
289.2088928222656	6411.107421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435143
PEPMASS=243.2436
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NCCCCN)=O
INCHI=InChI=1S/C14H30N2O/c1-2-3-4-5-6-7-8-11-14(17)16-13-10-9-12-15/h2-13,15H2,1H3,(H,16,17)
INCHIAUX=QYNFONKFEPXSAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435143
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435143
SCANS=1410
55.05201721191406	32595.73828125
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121.15646362304688	20597.185546875
128.10670471191406	22841.044921875
137.13229370117188	1219272.875
138.48348999023438	22778.69140625
142.1226043701172	38554.19140625
154.1588134765625	33066.0859375
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219.24131774902344	21533.833984375
226.21636962890625	14220422.0
243.24278259277344	245839.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435145
PEPMASS=300.30134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C10:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21)
INCHIAUX=ZMXPEDAJFFJWQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435145
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435145
SCANS=887
55.0546989440918	123685.109375
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129.13829040527344	390451.96875
137.1322784423828	1118243.25
155.1428680419922	8416021.0
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211.21661376953125	405125.03125
212.20068359375	79456464.0
229.2277374267578	253679.203125
234.0293426513672	67134.421875
283.2742919921875	1501500.625
300.30352783203125	62812.7734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435146
PEPMASS=621.576302
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C10:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21)
INCHIAUX=ZMXPEDAJFFJWQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435146
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435146
SCANS=932
53.24153518676758	1843.4505615234375
70.0368423461914	1869.6348876953125
73.65967559814453	1841.15869140625
76.67472839355469	1820.9298095703125
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116.0645980834961	1946.7452392578125
164.44444274902344	1879.831298828125
187.5989532470703	2172.219482421875
308.4262390136719	2148.744873046875
322.2826843261719	141268.390625
443.4693603515625	2342.71533203125
517.3709716796875	2201.83251953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435147
PEPMASS=322.282546
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A7_54_C10_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C10:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C17H37N3O/c1-2-3-4-5-6-7-8-12-17(21)20-16-10-9-14-19-15-11-13-18/h19H,2-16,18H2,1H3,(H,20,21)
INCHIAUX=ZMXPEDAJFFJWQX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435147
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435147
SCANS=923
57.764896392822266	1227.189697265625
58.294837951660156	1354.7652587890625
62.95425033569336	1130.386962890625
67.94508361816406	1218.42919921875
77.37940979003906	1319.4853515625
81.05833435058594	1451.3179931640625
83.01388549804688	1412.8358154296875
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123.13299560546875	1226.67236328125
123.3170394897461	1387.6329345703125
136.0763702392578	2332.891357421875
137.18861389160156	1513.3660888671875
168.1467742919922	2098.10986328125
180.5303955078125	1442.90673828125
255.05734252929688	1699.2056884765625
322.2826232910156	144614.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435148
PEPMASS=343.271622
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O
INCHI=InChI=1S/C17H34N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h14H,2-13H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20)
INCHIAUX=SZZDVPLAUAYASY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435148
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435148
SCANS=1913
55.029544830322266	73298.125
55.05465316772461	204483.421875
57.070281982421875	2930046.25
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209.94239807128906	29742.001953125
222.22203063964844	54680.47265625
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280.23760986328125	108463.5
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284.2216491699219	3686117.75
326.2430419921875	431611.53125
343.26995849609375	488052.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435149
PEPMASS=365.251953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O
INCHI=InChI=1S/C17H34N4O3/c1-2-3-4-5-6-7-8-9-12-15(22)21-14(16(23)24)11-10-13-20-17(18)19/h14H,2-13H2,1H3,(H,21,22)(H,23,24)(H4,18,19,20)
INCHIAUX=SZZDVPLAUAYASY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435149
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435149
SCANS=1920
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151.09515380859375	10225.8818359375
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339.4609680175781	1660.4189453125
348.22674560546875	5435.76318359375
372.1975402832031	1645.10986328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435150
PEPMASS=301.212154
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C11:0 [M+H]+
PI=Dorrestein
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INCHIAUX=XTEZFKMYWPYZSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435150
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435150
SCANS=2581
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186.1849822998047	1133146.625
256.19012451171875	15171.5166015625
277.5711669921875	11092.4326171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435151
PEPMASS=323.19389
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CC(N)=O)=O
INCHI=InChI=1S/C15H28N2O4/c1-2-3-4-5-6-7-8-9-10-14(19)17-12(15(20)21)11-13(16)18/h12H,2-11H2,1H3,(H2,16,18)(H,17,19)(H,20,21)
INCHIAUX=XTEZFKMYWPYZSV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435151
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435151
SCANS=2582
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111.00537109375	2073.7412109375
120.98933410644531	2179.996337890625
137.0310821533203	1699.4451904296875
138.01605224609375	61989.71875
147.76414489746094	1437.3233642578125
155.04258728027344	257082.015625
194.06533813476562	1640.9571533203125
212.0447540283203	1606.048828125
215.95030212402344	1520.6566162109375
242.0282440185547	1522.2943115234375
265.31719970703125	1716.9716796875
323.1929016113281	2563.376220703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435152
PEPMASS=344.254231
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O
INCHI=InChI=1S/C17H33N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h14H,2-13H2,1H3,(H,20,21)(H,22,23)(H3,18,19,24)
INCHIAUX=GUVMUYAUUJJHQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435152
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435152
SCANS=2629
54.29709243774414	18187.46875
55.054649353027344	258986.296875
55.504486083984375	17305.302734375
56.86582565307617	20890.673828125
57.070316314697266	5985183.5
65.1767578125	18559.03125
67.05451965332031	952926.5
67.05813598632812	47570.55078125
68.04973602294922	63462.47265625
69.07015991210938	582342.4375
70.06538391113281	13420659.0
71.04936218261719	78939.109375
71.08576965332031	4303362.0
79.0544204711914	42233.41796875
81.06996154785156	1513186.625
83.08560180664062	542366.0
83.09034729003906	43604.8984375
84.04432678222656	56948.5
85.06475067138672	114546.6875
85.10120391845703	4217138.0
86.0600814819336	357384.90625
87.09172058105469	64447.1484375
87.77076721191406	19650.82421875
88.07584381103516	78372.4453125
91.60731506347656	18047.923828125
92.34343719482422	22194.53125
93.06995391845703	23068.017578125
94.7460708618164	23619.001953125
95.08543395996094	5183793.5
96.04421997070312	134618.859375
97.07601928710938	325984.09375
97.10093688964844	103582.46875
98.05999755859375	81061.0859375
99.08020782470703	21563.9140625
99.1168441772461	37807.296875
102.09100341796875	31776.865234375
109.10110473632812	1317930.875
110.6374740600586	19382.78125
113.07078552246094	13834703.0
114.05482482910156	3257361.75
115.0864486694336	3835827.75
116.07044982910156	915512.6875
130.09677124023438	18792.796875
131.08114624023438	51573.04296875
141.0656280517578	389112.21875
142.04962158203125	294263.40625
151.1480255126953	147605.96875
159.07630920410156	8652959.0
166.16102600097656	22584.880859375
168.17491149902344	255467.65625
169.15834045410156	338314.9375
186.18502807617188	553037.375
235.22998046875	19885.05078125
244.7732696533203	19296.6640625
247.0343780517578	21811.296875
344.6983337402344	22562.060546875
352.6274108886719	23076.673828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435153
PEPMASS=366.236038
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O
INCHI=InChI=1S/C17H33N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h14H,2-13H2,1H3,(H,20,21)(H,22,23)(H3,18,19,24)
INCHIAUX=GUVMUYAUUJJHQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435153
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435153
SCANS=2632
68.18485260009766	2373.429443359375
70.0653305053711	4681.82861328125
77.19879913330078	2580.8623046875
86.0894775390625	2463.462646484375
87.83462524414062	2389.57275390625
92.04695129394531	44858.0078125
96.26891326904297	2618.82763671875
103.53197479248047	2644.233642578125
109.07354736328125	90264.125
135.05274963378906	5836.73291015625
137.0684051513672	73764.640625
138.05242919921875	235222.640625
152.07931518554688	256240.921875
153.0633544921875	369010.9375
155.0789794921875	64159.9140625
164.0315704345703	4147.63916015625
180.07400512695312	7880.7978515625
181.0581512451172	127928.5078125
198.08470153808594	276361.15625
205.63389587402344	2928.496826171875
208.3151092529297	2810.62548828125
210.37081909179688	2887.771484375
240.4330291748047	2816.006591796875
257.9747314453125	2553.24755859375
305.2205810546875	8558.1103515625
306.20440673828125	2953.970703125
323.2309875488281	4720.29150390625
349.2108154296875	18514.296875
366.2366943359375	9145.6455078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435154
PEPMASS=329.25868
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24)
INCHIAUX=IYGPUGQNWXIRQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435154
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435154
SCANS=3498
51.02346420288086	257410.84375
53.72132873535156	198725.265625
54.418212890625	187760.234375
55.018192291259766	678580.875
55.0545768737793	1319867.0
57.07029342651367	12506459.0
57.0731315612793	646001.1875
60.44016647338867	228117.6875
63.02312469482422	373865.34375
65.03899383544922	238414.21875
67.05439758300781	2247770.25
69.0700454711914	1969521.375
69.77816009521484	228842.5
71.08175659179688	327441.28125
71.08573150634766	6411085.0
77.03849792480469	364225.25
79.05408477783203	383865.53125
81.06999206542969	2830492.75
81.87541961669922	247057.53125
83.0855484008789	2325786.75
85.10120391845703	6130234.5
88.07557678222656	975786.0625
89.03865051269531	429556.78125
90.04569244384766	247607.875
91.0540771484375	921573.625
93.06974792480469	270444.46875
95.04914855957031	306865.21875
95.07942199707031	512573.96875
95.08535766601562	8287434.0
97.06432342529297	329972.28125
102.09112548828125	734054.8125
103.05419158935547	370552.65625
109.10120391845703	2093637.5
115.05398559570312	2377233.25
117.05672454833984	1140200.125
117.0697250366211	13364700.0
118.06477355957031	1689047.875
128.04891967773438	610422.875
128.0610809326172	504398.375
129.05560302734375	282390.0625
130.06455993652344	525883.1875
132.08056640625	5308804.5
142.0648651123047	272670.875
143.07289123535156	7118497.5
144.08058166503906	869475456.0
145.06431579589844	2621347.75
146.09596252441406	386560.46875
154.06492614746094	367508.9375
155.05967712402344	1329930.25
158.09710693359375	1257147.125
159.09124755859375	573552.5625
161.1068878173828	869868.4375
168.08091735839844	427092.09375
172.0755615234375	6153772.0
182.0963134765625	770666.4375
185.0832061767578	316901.125
186.09280395507812	359094.28125
186.1847686767578	7138472.0
200.1065216064453	762864.8125
212.2010040283203	3149848.0
214.63742065429688	309994.625
266.41534423828125	294951.90625
294.22149658203125	432451.40625
312.2316589355469	5375828.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435155
PEPMASS=679.492169
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C11:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24)
INCHIAUX=IYGPUGQNWXIRQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435155
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435155
SCANS=3501
62.65253448486328	1959.489990234375
63.422889709472656	2174.015625
86.18085479736328	3207.271728515625
101.55155944824219	2160.576416015625
108.04400634765625	2379.85546875
126.97188568115234	2244.9765625
180.00245666503906	2237.10693359375
351.24041748046875	163920.203125
472.6695556640625	2329.2900390625
673.7035522460938	2745.493408203125
698.2679443359375	2486.44580078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435156
PEPMASS=351.240273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24)
INCHIAUX=IYGPUGQNWXIRQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435156
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435156
SCANS=3499
53.178043365478516	9490.3369140625
58.329551696777344	9601.818359375
64.7824935913086	8278.9072265625
66.6222915649414	8537.533203125
80.99691772460938	11309.7783203125
90.2074966430664	9371.76953125
124.3957748413086	10459.248046875
250.72789001464844	12759.8076171875
274.1761169433594	11576.845703125
351.24237060546875	27086.32421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435157
PEPMASS=657.509541
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C11:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C21H32N2O/c1-2-3-4-5-6-7-8-9-14-21(24)22-16-15-18-17-23-20-13-11-10-12-19(18)20/h10-13,17,23H,2-9,14-16H2,1H3,(H,22,24)
INCHIAUX=IYGPUGQNWXIRQK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435157
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435157
SCANS=3506
55.01832580566406	30495.185546875
55.054569244384766	99592.6875
57.067596435546875	52503.0703125
57.07029342651367	911829.9375
67.05435180664062	181678.953125
69.0702133178711	194269.765625
71.08573150634766	589265.6875
72.88114929199219	24599.4765625
77.03852844238281	51091.97265625
79.05419921875	31674.28125
81.0698471069336	229490.40625
83.08556365966797	214067.46875
85.06462860107422	35733.2578125
85.1011734008789	499379.875
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89.03728485107422	36526.00390625
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102.09122467041016	75733.90625
102.50749206542969	29945.6484375
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115.05432891845703	95522.0625
117.05683135986328	92326.0078125
117.06973266601562	650117.6875
118.06455993652344	189292.65625
130.06480407714844	32488.873046875
132.08055114746094	426229.9375
143.0729217529297	376019.0
144.08058166503906	102655568.0
145.06402587890625	149089.0625
146.0585479736328	28651.123046875
155.05926513671875	73393.1875
158.09619140625	56075.875
159.0911407470703	54332.71484375
161.1070098876953	919567.875
169.1592559814453	52658.47265625
172.0755615234375	419511.53125
174.33558654785156	39454.5078125
182.09617614746094	41897.984375
186.09239196777344	38148.6796875
186.1848907470703	1181473.375
200.10694885253906	57084.14453125
212.20074462890625	450910.0
214.92550659179688	35878.5
300.2327575683594	63157.8203125
312.231689453125	2257965.0
393.5876159667969	30335.958984375
465.65496826171875	31659.826171875
567.0520629882812	30730.435546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435158
PEPMASS=258.206435
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C14H27NO3/c1-3-4-5-6-7-8-9-10-11-13(16)15-12(2)14(17)18/h12H,3-11H2,1-2H3,(H,15,16)(H,17,18)
INCHIAUX=OIWRIHPGHUCDEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435158
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435158
SCANS=3284
53.0026741027832	34832.296875
55.054710388183594	771155.25
57.0703239440918	15968798.0
58.39998245239258	36195.5078125
67.05451965332031	2640577.0
69.07014465332031	1032671.4375
71.08578491210938	8294330.0
79.0544662475586	91528.109375
81.06995391845703	2839990.75
83.08557891845703	862095.625
85.06476593017578	178614.75
85.10120391845703	6739054.0
90.05490112304688	34708448.0
93.06999206542969	106908.8203125
95.0854263305664	8565788.0
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107.21221160888672	38561.65234375
109.10110473632812	1792187.875
151.1478729248047	81642.953125
169.1585693359375	76238.28125
175.1693115234375	46705.72265625
175.6533203125	40747.7265625
245.0230255126953	44398.6015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435159
PEPMASS=280.188353
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C14H27NO3/c1-3-4-5-6-7-8-9-10-11-13(16)15-12(2)14(17)18/h12H,3-11H2,1-2H3,(H,15,16)(H,17,18)
INCHIAUX=OIWRIHPGHUCDEB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435159
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435159
SCANS=3226
51.59455108642578	1141.0592041015625
56.89261245727539	1111.333251953125
57.07038116455078	1273.98388671875
59.118186950683594	1170.092529296875
63.391231536865234	1307.24658203125
68.04962158203125	2166.534912109375
71.0858383178711	1944.720458984375
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83.06044006347656	1987.22900390625
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112.08678436279297	46545.92578125
121.06449890136719	4100.96923828125
122.06812286376953	5967.92333984375
123.07063293457031	2240.524169921875
155.74855041503906	1425.5015869140625
192.10614013671875	1668.875
220.0618896484375	1683.72509765625
247.439453125	1286.6885986328125
250.721435546875	1383.6439208984375
259.41998291015625	1342.374755859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435160
PEPMASS=302.196241
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C15H27NO5/c1-2-3-4-5-6-7-8-9-10-13(17)16-12(15(20)21)11-14(18)19/h12H,2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=MWHCFMRWQJHUSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435160
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435160
SCANS=2927
53.00262451171875	12023.0986328125
54.01040267944336	3156.88525390625
55.01835632324219	5908.73828125
55.05467224121094	32954.76953125
57.070289611816406	655401.9375
58.09650421142578	1522.7545166015625
67.05449676513672	115837.4140625
69.07011413574219	53102.65234375
70.02898406982422	24052.83984375
71.04944610595703	2913.234375
71.08574676513672	371740.125
71.5086441040039	1869.364990234375
74.02381134033203	1170869.875
74.09652709960938	2422.970703125
74.91368103027344	1901.414794921875
79.05439758300781	6571.09765625
81.0699234008789	130567.484375
83.08556365966797	50387.3671875
85.06456756591797	5271.21826171875
85.10115814208984	310744.65625
88.03922271728516	1884473.375
88.07568359375	8356.884765625
93.06979370117188	6689.74853515625
95.08538055419922	410223.71875
97.10099029541016	8338.4599609375
98.02363586425781	9079.76953125
99.00740814208984	11770.056640625
99.11619567871094	2365.25439453125
102.09103393554688	4199.76318359375
106.45001220703125	1932.1025390625
109.10102844238281	90690.1875
116.0340347290039	675580.375
134.04452514648438	970715.6875
151.14759826660156	4627.22216796875
169.1584014892578	7566.97998046875
186.18492126464844	36762.12109375
194.47280883789062	2515.07177734375
302.76422119140625	2195.17431640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435161
PEPMASS=284.185471
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C11:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C15H27NO5/c1-2-3-4-5-6-7-8-9-10-13(17)16-12(15(20)21)11-14(18)19/h12H,2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=MWHCFMRWQJHUSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435161
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435161
SCANS=2583
53.0026969909668	4909.62060546875
55.01822280883789	2210.314697265625
55.054710388183594	13884.740234375
57.07032012939453	230835.71875
67.05451202392578	46728.8203125
69.07012939453125	25129.21875
70.02899932861328	11466.599609375
70.06534576416016	9148.234375
71.01292419433594	2129.6220703125
71.04946899414062	1824.7767333984375
71.08575439453125	131077.734375
74.06022644042969	7451.60546875
77.52615356445312	1219.1444091796875
79.05448913574219	2244.6005859375
81.06998443603516	55827.81640625
83.08562469482422	23104.47265625
85.06478118896484	2722.83349609375
85.1012191772461	124561.4140625
87.05550384521484	1857.4884033203125
88.03929138183594	330861.40625
88.07569885253906	29991.46484375
93.06999206542969	2746.725830078125
95.08544921875	158387.296875
97.10126495361328	2535.795654296875
98.0235824584961	34079.8984375
99.0075912475586	55909.17578125
100.07534790039062	1513.78466796875
101.05195617675781	1481.7664794921875
102.09134674072266	19084.83984375
109.10115051269531	41177.37109375
116.03406524658203	25357.4609375
116.10671997070312	5050.4931640625
117.01823425292969	2418.7666015625
126.76016235351562	1715.268798828125
130.0858154296875	4792.44482421875
169.15846252441406	5939.6328125
179.08106994628906	1746.6480712890625
186.18504333496094	85332.671875
220.39581298828125	1667.8643798828125
254.62864685058594	1574.150634765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435162
PEPMASS=324.177981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C15H27NO5/c1-2-3-4-5-6-7-8-9-10-13(17)16-12(15(20)21)11-14(18)19/h12H,2-11H2,1H3,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=MWHCFMRWQJHUSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435162
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435162
SCANS=2935
54.46662521362305	1197.1295166015625
63.44838333129883	1305.467041015625
80.72220611572266	1248.728759765625
106.18785095214844	1384.043701171875
110.0716552734375	2739.722900390625
130.90528869628906	1436.816162109375
139.03907775878906	6559.4072265625
153.05709838867188	1551.5318603515625
153.0723876953125	1434.99658203125
156.02688598632812	2764.081787109375
156.0654296875	2215.60693359375
176.938720703125	1736.7685546875
256.5361022949219	1400.489013671875
279.27728271484375	1427.994140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435163
PEPMASS=316.211802
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)
INCHIAUX=ROSWHBDLUMOYGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435163
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435163
SCANS=2992
53.00263214111328	11569.8876953125
55.054603576660156	51394.484375
56.049861907958984	130023.4296875
56.6433219909668	5382.85205078125
57.033935546875	5222.31640625
57.07027816772461	1112542.625
58.74361801147461	5684.87841796875
58.7462158203125	9238.5146484375
58.907413482666016	5146.0068359375
59.93301773071289	5567.52734375
67.054443359375	212558.78125
69.00907135009766	5831.53173828125
69.07011413574219	102297.4921875
71.08570861816406	679206.8125
74.09676361083984	6458.12060546875
79.05445098876953	9960.2763671875
81.06991577148438	240183.171875
83.08555603027344	86955.7109375
84.04438018798828	6433149.5
85.02836608886719	90939.71875
85.03311157226562	7102.7236328125
85.06477355957031	15125.771484375
85.10114288330078	588613.25
93.0696792602539	14415.9345703125
95.08539581298828	761422.6875
97.10100555419922	13608.955078125
102.05482482910156	2726152.5
103.38119506835938	6029.74267578125
104.591796875	6653.48291015625
109.1010513305664	182523.390625
119.6054916381836	5509.03564453125
130.0496826171875	4806233.5
131.03378295898438	50423.5703125
148.06016540527344	1741451.0
151.14756774902344	7887.806640625
166.07907104492188	7445.33447265625
169.15811157226562	21199.55859375
184.8761444091797	6677.1591796875
280.12725830078125	5963.8173828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435164
PEPMASS=338.193657
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-14(18)17-13(16(21)22)11-12-15(19)20/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)
INCHIAUX=ROSWHBDLUMOYGD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435164
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435164
SCANS=2989
51.09101104736328	1147.714111328125
52.14236831665039	1087.627197265625
52.98853302001953	1228.1611328125
57.9730339050293	1357.40576171875
61.48115539550781	1297.9874267578125
65.42512512207031	1223.3330078125
66.56257629394531	1190.3726806640625
67.35188293457031	1307.3623046875
67.93717193603516	1290.3648681640625
68.77925109863281	1196.394287109375
101.65177154541016	1596.615966796875
152.0317840576172	9515.0986328125
170.04205322265625	6757.42529296875
175.185302734375	1469.3885498046875
194.4687957763672	1368.5299072265625
235.35748291015625	1578.2342529296875
349.59539794921875	1539.4244384765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435166
PEPMASS=244.190664
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCC(O)=O)=O
INCHI=InChI=1S/C13H25NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2-11H2,1H3,(H,14,15)(H,16,17)
INCHIAUX=HEUQYIQQCNOXOG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435166
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435166
SCANS=3192
54.6612663269043	18758.515625
55.054683685302734	491990.96875
57.07030487060547	9423458.0
60.8302001953125	19370.0546875
67.05448913574219	1656976.875
69.06641387939453	45306.33984375
69.07012939453125	786628.375
69.07382202148438	43030.12890625
71.04936981201172	35931.765625
71.08576202392578	5244116.0
74.31285858154297	21481.296875
76.03945922851562	14627738.0
79.05445098876953	57417.2109375
81.06995391845703	1847492.5
83.08558654785156	696274.875
85.06478881835938	108885.7421875
85.10120391845703	4432296.0
93.06986999511719	55715.58203125
95.08544158935547	5614166.5
97.10102844238281	84994.84375
99.08028411865234	39750.3359375
99.11671447753906	24910.34765625
109.10111236572266	1289743.5
118.54058074951172	18948.76953125
142.40005493164062	19746.068359375
151.14793395996094	43227.6328125
169.1586456298828	101505.578125
172.2781982421875	19764.107421875
227.40965270996094	22199.240234375
261.137451171875	18675.88671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435167
PEPMASS=324.228297
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C17H29N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h11-12,14H,2-10,13H2,1H3,(H,18,19)(H,20,21)(H,22,23)
INCHIAUX=YBPGJGOEOLDDKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435167
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435167
SCANS=1773
54.03431701660156	59203.12109375
55.054595947265625	190236.78125
56.04743576049805	60373.078125
56.04975128173828	316554.90625
57.070308685302734	2946445.0
67.05449676513672	540785.875
68.04972839355469	229723.15625
69.0700454711914	239118.484375
71.08580017089844	1727237.625
81.04486846923828	252758.140625
81.07000732421875	616044.375
82.05247497558594	387604.5
83.0604476928711	3970130.25
83.08553314208984	235480.296875
85.10118103027344	1598884.625
93.04468536376953	3185478.5
93.04927825927734	69571.5703125
95.0602798461914	7045196.0
95.0854263305664	2107162.75
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100.85631561279297	58113.23046875
109.10103607177734	424139.875
109.94612121582031	53578.7109375
110.0711441040039	141636992.0
111.05487823486328	358090.75
112.08677673339844	846574.25
121.03990936279297	90290.4375
138.06590270996094	277715.34375
139.04989624023438	235860.171875
140.7574462890625	59947.140625
145.87362670898438	62898.87109375
156.07666015625	41550412.0
256.0523376464844	55526.52734375
262.2272644042969	102919.59375
278.222412109375	145476.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435168
PEPMASS=669.42978
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C11:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C17H29N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h11-12,14H,2-10,13H2,1H3,(H,18,19)(H,20,21)(H,22,23)
INCHIAUX=YBPGJGOEOLDDKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435168
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435168
SCANS=1775
51.657135009765625	1818.95947265625
52.261470794677734	1781.4334716796875
58.993289947509766	2165.7421875
59.95516586303711	1963.696533203125
70.05130767822266	2070.216064453125
106.98548126220703	2081.00390625
110.0711441040039	30525.083984375
117.0424575805664	4871.875
132.05299377441406	27569.951171875
133.0370635986328	32139.5
133.32955932617188	2062.1962890625
160.04798889160156	63944.94921875
160.0610809326172	3568.3056640625
161.68162536621094	2079.548828125
178.0585174560547	181445.484375
191.53643798828125	2290.26708984375
209.1523895263672	3204.83349609375
320.22064208984375	3648.210693359375
338.23016357421875	15710.3046875
346.2097473144531	22209.302734375
456.4302673339844	2391.73779296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435169
PEPMASS=346.209728
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C17H29N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h11-12,14H,2-10,13H2,1H3,(H,18,19)(H,20,21)(H,22,23)
INCHIAUX=YBPGJGOEOLDDKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435169
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435169
SCANS=1774
50.05830383300781	1193.6412353515625
50.55157470703125	1382.3961181640625
61.09400177001953	1379.3233642578125
83.06037902832031	3809.58251953125
87.39522552490234	1839.72802734375
93.04496765136719	2090.255859375
96.00530242919922	2252.75537109375
104.51167297363281	1687.0765380859375
105.04188537597656	2798.9765625
110.07119750976562	101907.4765625
117.04203796386719	5265.0869140625
132.05313110351562	64826.69140625
133.037109375	89675.96875
134.06866455078125	3723.1474609375
142.21556091308594	1657.0738525390625
160.0480194091797	65968.953125
161.0318145751953	1649.450439453125
178.05856323242188	307398.78125
312.1952819824219	1837.3270263671875
346.20965576171875	4728.48046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435170
PEPMASS=647.448324
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C11:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C17H29N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h11-12,14H,2-10,13H2,1H3,(H,18,19)(H,20,21)(H,22,23)
INCHIAUX=YBPGJGOEOLDDKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435170
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435170
SCANS=1776
53.60881423950195	1696.0765380859375
55.21924591064453	2072.699462890625
56.31535720825195	1944.1727294921875
57.07030487060547	6915.49462890625
60.55230712890625	1808.226318359375
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93.04462432861328	14268.025390625
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95.08526611328125	4960.046875
110.0711898803711	658945.1875
112.08707427978516	3025.140869140625
126.58316040039062	2088.180419921875
154.83139038085938	2319.729736328125
156.07672119140625	339905.1875
193.7613067626953	2230.52099609375
278.222900390625	6196.66455078125
321.9753112792969	2801.594970703125
324.2279968261719	2988.656494140625
460.6263427734375	2845.052978515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435171
PEPMASS=362.184204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C11:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C17H29N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h11-12,14H,2-10,13H2,1H3,(H,18,19)(H,20,21)(H,22,23)
INCHIAUX=YBPGJGOEOLDDKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435171
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435171
SCANS=1783
58.869232177734375	1534.1392822265625
75.58895874023438	1708.9324951171875
83.9606704711914	1439.18701171875
96.06753540039062	1448.6173095703125
252.392578125	1597.5267333984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435172
PEPMASS=300.253158
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h14-15H,4-13H2,1-3H3,(H,18,19)(H,20,21)
INCHIAUX=GOXDVHRQKCOIBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435172
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435172
SCANS=3446
53.00255584716797	86527.4609375
55.054725646972656	458212.9375
57.0703125	11136726.0
60.525352478027344	102141.9921875
63.485267639160156	72008.1640625
67.05452728271484	1888167.75
69.07011413574219	1267506.5
71.08576202392578	6335541.0
80.08350372314453	86234.421875
81.06991577148438	2326994.0
83.08572387695312	723174.0625
85.06510162353516	172176.328125
85.09596252441406	182342.265625
85.10124969482422	5427071.5
86.09644317626953	121219120.0
95.08544921875	6844632.0
97.10128021240234	147327.546875
109.10113525390625	1674966.625
132.10179138183594	17487034.0
149.89100646972656	89650.203125
169.15863037109375	157376.203125
191.1627197265625	86093.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435173
PEPMASS=282.244556
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C11:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h14-15H,4-13H2,1-3H3,(H,18,19)(H,20,21)
INCHIAUX=GOXDVHRQKCOIBR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435173
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435173
SCANS=1936
55.054718017578125	7096.16796875
56.05797576904297	4026.160888671875
56.63257598876953	3728.363525390625
57.07033920288086	144324.5
58.07368087768555	81886.5625
59.07698059082031	12873.34375
62.256622314453125	3568.06640625
64.2633056640625	3906.548828125
67.04169464111328	8560.060546875
67.05443572998047	15902.10546875
68.04611206054688	8894.5673828125
68.04978942871094	135651.5625
68.05774688720703	10640.6884765625
69.05321502685547	66930.0859375
69.07012939453125	10970.55859375
70.05644226074219	9450.96484375
70.07331085205078	6933.09130859375
71.01018524169922	4805.46044921875
71.08574676513672	71761.71875
72.0891342163086	37348.578125
77.65974426269531	4349.4755859375
81.06999206542969	16253.26953125
81.6393814086914	5111.623046875
82.07335662841797	16134.009765625
83.06041717529297	184804.703125
83.07669830322266	6397.01416015625
83.08563995361328	8865.392578125
84.05757141113281	12710.8671875
84.06370544433594	104315.9140625
84.08897399902344	4714.27099609375
85.06080627441406	7492.4638671875
85.06707763671875	12233.8876953125
85.10125732421875	54971.7421875
86.10453033447266	51734.55859375
87.10800170898438	7980.4931640625
95.06031799316406	5168199.5
96.05740356445312	497878.8125
96.06348419189453	3782314.5
97.06065368652344	196486.578125
97.0670166015625	650121.625
97.09209442138672	15648.76953125
109.10121154785156	10494.705078125
110.07128143310547	4743.2451171875
110.10448455810547	7958.861328125
110.82475280761719	6334.22705078125
112.08682250976562	2903413.0
113.08358001708984	305193.53125
113.09024810791016	2064056.625
113.3661880493164	5804.2705078125
113.37374877929688	6235.64892578125
114.0869140625	148600.4375
114.09365844726562	361817.375
140.23538208007812	4608.87109375
151.9339141845703	4353.57080078125
187.1884765625	10054.5693359375
188.19049072265625	5712.64697265625
264.23193359375	7736.23388671875
282.2447204589844	60287.1328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435174
PEPMASS=315.264363
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-13-16(20)19-15(17(21)22)12-10-11-14-18/h15H,2-14,18H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=ZVUDUOUBXKJNMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435174
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435174
SCANS=2119
55.05470275878906	172128.21875
56.049888610839844	760533.0625
56.05243682861328	52054.60546875
57.070289611816406	1979646.125
57.318790435791016	22062.048828125
57.46866989135742	19864.486328125
57.66587448120117	20097.990234375
62.75989532470703	24593.888671875
65.46688079833984	22238.05859375
67.05448913574219	496353.4375
69.07001495361328	188048.984375
70.80504608154297	23503.216796875
71.08574676513672	1292137.125
81.06991577148438	438864.3125
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84.08080291748047	71377016.0
85.0646743774414	131454.25
85.095947265625	50537.84375
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102.091552734375	140672.03125
109.10102081298828	459536.0625
111.09197998046875	56997.6484375
112.07560729980469	389155.03125
129.1020050048828	1064377.125
130.0861053466797	10149780.0
147.11260986328125	1438312.375
151.1470489501953	36652.01953125
169.15829467773438	63619.734375
183.3699493408203	24846.591796875
186.18408203125	43715.609375
245.7288818359375	28605.734375
252.23043823242188	39296.73046875
277.228271484375	27528.22265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435175
PEPMASS=651.502644
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C11:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-13-16(20)19-15(17(21)22)12-10-11-14-18/h15H,2-14,18H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=ZVUDUOUBXKJNMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435175
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435175
SCANS=2129
52.756839752197266	1883.9766845703125
57.146183013916016	1720.026611328125
66.96778106689453	1968.0946044921875
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141.11282348632812	2397.772705078125
158.2025146484375	2709.77587890625
158.50088500976562	2343.174072265625
160.2271728515625	2406.467529296875
162.5536346435547	2546.20703125
168.83253479003906	2126.67333984375
186.19261169433594	2549.759033203125
195.9122314453125	2109.514404296875
226.3056640625	2346.568115234375
267.7637023925781	2365.5126953125
276.22869873046875	3280.4873046875
292.2243957519531	183158.140625
294.0794372558594	2279.259765625
320.2200927734375	5138.55810546875
329.26300048828125	3983.633544921875
337.2460632324219	26825.1484375
535.822265625	2347.433349609375
633.8941650390625	2541.1083984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435176
PEPMASS=337.24579
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-13-16(20)19-15(17(21)22)12-10-11-14-18/h15H,2-14,18H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=ZVUDUOUBXKJNMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435176
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435176
SCANS=2127
51.5432243347168	1340.4228515625
53.10983657836914	1240.8912353515625
60.232215881347656	1256.4371337890625
61.374549865722656	1820.4520263671875
64.52173614501953	1397.8387451171875
77.96173095703125	1381.6832275390625
84.08077239990234	2640.040283203125
276.2308654785156	2527.4228515625
292.2244567871094	347788.5625
337.2466735839844	9904.2236328125
344.9229431152344	2082.70068359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435177
PEPMASS=279.241089
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C11:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-13-16(20)19-15(17(21)22)12-10-11-14-18/h15H,2-14,18H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=ZVUDUOUBXKJNMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435177
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435177
SCANS=1930
54.414127349853516	1017.1582641601562
57.070499420166016	1965.6173095703125
66.96520233154297	1178.2451171875
68.04988861083984	3060.001708984375
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80.94784545898438	2629.2314453125
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112.08684539794922	59639.29296875
127.66140747070312	1351.759033203125
159.11146545410156	1292.419189453125
188.36973571777344	1588.5086669921875
195.52964782714844	1470.032958984375
219.05703735351562	3152.38134765625
240.94781494140625	1363.20068359375
246.59913635253906	1638.043701171875
260.1194763183594	1608.546142578125
279.0924377441406	2153.571044921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435178
PEPMASS=629.520653
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C11:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-13-16(20)19-15(17(21)22)12-10-11-14-18/h15H,2-14,18H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=ZVUDUOUBXKJNMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435178
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435178
SCANS=2128
51.856998443603516	2092.882080078125
56.04995346069336	6945.3115234375
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101.1075210571289	5585.82275390625
102.09119415283203	2447.629150390625
108.949462890625	2258.26611328125
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112.07611846923828	5154.3095703125
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130.08615112304688	168514.890625
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169.15892028808594	4906.48388671875
185.06507873535156	2308.98291015625
252.23239135742188	19831.662109375
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315.2639465332031	4814.318359375
359.2286682128906	3180.757080078125
437.7966613769531	2506.00830078125
609.57373046875	2764.97509765625
640.423583984375	2784.802490234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435179
PEPMASS=318.209726
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C16H31NO3S/c1-3-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13-21-2/h14H,3-13H2,1-2H3,(H,17,18)(H,19,20)
INCHIAUX=KQAVRUCAIQRMDJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435179
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435179
SCANS=3387
50.837562561035156	81150.921875
55.054710388183594	476694.90625
56.04991912841797	30201672.0
56.993282318115234	100260.1640625
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69.07012939453125	810012.0
71.08573150634766	5844374.0
74.02397918701172	542011.1875
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75.02628326416016	109744.7109375
79.0543441772461	109482.140625
81.06999969482422	1934659.0
83.08564758300781	882906.625
84.04435729980469	534589.0625
85.02845001220703	535310.25
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102.05491638183594	7060207.0
104.052734375	49839724.0
105.03669738769531	393483.28125
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133.03160095214844	33709964.0
149.13197326660156	134145.8125
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169.15921020507812	256851.671875
194.18983459472656	2241617.75
194.2064666748047	174333.28125
224.17965698242188	213791.078125
224.20071411132812	3374409.5
270.17889404296875	184560.859375
270.20623779296875	2503840.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435180
PEPMASS=301.248185
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=IGADSEWOUCWFMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435180
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435180
SCANS=1959
55.05475997924805	102524.2109375
57.07033157348633	2254757.5
65.59827423095703	27507.58984375
67.05457305908203	429389.9375
68.04971313476562	109794.265625
69.07018280029297	231697.484375
70.06539154052734	61041888.0
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71.0494155883789	251189.1875
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74.02386474609375	62866.34375
81.06997680664062	535359.5625
83.0856704711914	228614.640625
85.1012191772461	1524178.5
87.0918197631836	98450.453125
88.07584381103516	223414.65625
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102.09130859375	44018.06640625
109.10111999511719	532561.5625
115.08653259277344	5708404.5
116.0705337524414	13275517.0
133.09695434570312	960726.9375
142.3325958251953	24735.650390625
151.14926147460938	32868.046875
168.1747589111328	29503.37109375
169.1585235595703	114391.84375
186.18490600585938	454836.0625
237.23275756835938	42770.984375
284.22308349609375	153472.59375
317.4190368652344	24271.919921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435181
PEPMASS=283.238155
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C11:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=IGADSEWOUCWFMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435181
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435181
SCANS=3231
50.93576431274414	1417.7745361328125
55.05467224121094	2111.916259765625
57.0703010559082	18016.45703125
57.0728874206543	2092.015380859375
65.21080017089844	1242.279296875
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69.0700912475586	3408.5634765625
70.06538391113281	272368.5625
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81.06981658935547	6843.830078125
83.08541107177734	3051.345458984375
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87.09163665771484	6963.5849609375
95.08538055419922	16106.0009765625
96.07524108886719	1463.9403076171875
97.07596588134766	23861.615234375
98.05998992919922	16965.716796875
109.10113525390625	4141.4140625
115.0865249633789	414591.09375
118.40861511230469	1369.8135986328125
168.17454528808594	8831.353515625
169.77667236328125	1577.5477294921875
184.36720275878906	1553.1170654296875
206.73699951171875	1370.798583984375
237.23204040527344	1900.99365234375
265.2240295410156	1995.0093994140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435182
PEPMASS=323.230379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C16H32N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h14H,2-13,17H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=IGADSEWOUCWFMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435182
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435182
SCANS=1973
52.80377197265625	1244.4486083984375
53.614688873291016	1187.6917724609375
56.10707092285156	1333.0582275390625
70.14862823486328	1577.1815185546875
78.64292907714844	1404.6766357421875
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92.04695892333984	2860.23974609375
121.45858001708984	1475.9290771484375
138.0525360107422	8725.205078125
145.87925720214844	1428.768798828125
159.87228393554688	1382.81689453125
219.6156768798828	1580.2005615234375
278.208984375	114229.1875
301.740234375	1520.5567626953125
323.23052978515625	4731.5390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435183
PEPMASS=334.237387
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C20H31NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h9-11,13-14,18H,2-8,12,15-16H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=UGPDJNVVVPORCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435183
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435183
SCANS=3458
55.0545768737793	153652.40625
57.0703010559082	3331261.75
58.85930252075195	35334.52734375
65.03909301757812	46474.6640625
67.05099487304688	52783.65625
67.0544662475586	649865.125
69.07012939453125	296273.625
71.08573913574219	1872932.375
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77.03865051269531	71352.0859375
79.05433654785156	75182.5859375
81.06993103027344	665048.625
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85.10120391845703	1746608.375
91.05361938476562	178823.53125
93.06997680664062	385912.03125
94.44585418701172	34464.140625
95.04910278320312	70715.140625
95.08544158935547	2230798.0
103.05406951904297	1488549.875
107.04910278320312	653591.1875
109.10113525390625	434520.1875
114.06151580810547	36683.2734375
120.08065032958984	65173828.0
131.04896545410156	1967247.875
148.0753936767578	56017.58203125
149.0595703125	1021257.4375
166.08607482910156	4561826.5
202.7399139404297	46809.4453125
209.9017333984375	42985.765625
221.48138427734375	38137.359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435184
PEPMASS=274.201274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C14H27NO4/c1-2-3-4-5-6-7-8-9-10-13(17)15-12(11-16)14(18)19/h12,16H,2-11H2,1H3,(H,15,17)(H,18,19)
INCHIAUX=CHFXKRRFDSSCEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435184
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435184
SCANS=2808
51.70652770996094	9288.5166015625
53.00283432006836	22476.0859375
55.05467224121094	205246.578125
55.26919937133789	10695.6572265625
57.07033157348633	3850220.25
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88.03929138183594	3791053.25
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115.01456451416016	11859.4384765625
134.2440185546875	14747.265625
169.1580810546875	32633.1640625
182.18992614746094	50500.0
210.18507385253906	161984.828125
211.4332275390625	15120.943359375
235.52679443359375	28305.05859375
244.98550415039062	16771.203125
256.1901550292969	54635.9921875
257.1739807128906	20923.900390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435185
PEPMASS=294.173323
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C13H27NO4S/c1-2-3-4-5-6-7-8-9-10-13(15)14-11-12-19(16,17)18/h2-12H2,1H3,(H,14,15)(H,16,17,18)
INCHIAUX=QYKAWPGWVFEIID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435185
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435185
SCANS=2478
53.00267791748047	24509.1640625
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126.02173614501953	6292839.0
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212.2000732421875	14048.3916015625
268.5052795410156	4230.49365234375
273.6385498046875	3966.953125
282.6790771484375	4110.615234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435186
PEPMASS=316.155063
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C13H27NO4S/c1-2-3-4-5-6-7-8-9-10-13(15)14-11-12-19(16,17)18/h2-12H2,1H3,(H,14,15)(H,16,17,18)
INCHIAUX=QYKAWPGWVFEIID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435186
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435186
SCANS=2480
53.22235870361328	1227.6624755859375
55.421142578125	1130.35986328125
70.06539916992188	3256.35107421875
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116.14083862304688	1673.6148681640625
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144.0810089111328	5716.68359375
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148.00367736816406	104061.0625
212.20068359375	5532.86767578125
220.29776000976562	1511.63720703125
238.83428955078125	1698.835693359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435187
PEPMASS=311.199634
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C11:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C13H27NO4S/c1-2-3-4-5-6-7-8-9-10-13(15)14-11-12-19(16,17)18/h2-12H2,1H3,(H,14,15)(H,16,17,18)
INCHIAUX=QYKAWPGWVFEIID-UHFFFAOYSA-N
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435188
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435189
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SPECTRUMID=CCMSLIB00011435189
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435190
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INCHIAUX=CPSCBBFKVQMHMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435190
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435190
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435191
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CHARGE=1
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435192
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END IONS

BEGIN IONS
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INCHIAUX=QCQDCBGIMNCVQB-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435193
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435194
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SMILES=CCCCCCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-19(23)21-18(20(24)25)15-16-11-13-17(22)14-12-16/h11-14,18,22H,2-10,15H2,1H3,(H,21,23)(H,24,25)
INCHIAUX=DWFOFHMNLLAHJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435194
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435194
SCANS=3314
55.05470657348633	130661.109375
57.070316314697266	2689546.5
65.03876495361328	58961.67578125
67.05451202392578	596621.0625
69.07019805908203	190091.34375
71.08576965332031	1381046.25
78.99253845214844	38911.33984375
81.06999969482422	524812.6875
81.08287048339844	39178.02734375
82.7261734008789	32414.8359375
83.08551788330078	190558.015625
85.10123443603516	1220523.625
87.3951644897461	35611.109375
91.05415344238281	2213059.25
93.06948852539062	42670.25
95.04901123046875	479866.4375
95.08544921875	1658615.875
103.05410766601562	114610.0859375
107.04911041259766	135147.1875
109.0645980834961	85725.0078125
109.10128021240234	375730.375
109.73592376708984	39990.1640625
114.11060333251953	67902.0
118.06507110595703	135323.515625
119.04906463623047	5343432.0
121.06465911865234	139962.25
123.0439224243164	7234141.5
125.23681640625	37320.796875
131.3900604248047	34858.44140625
136.07559204101562	32589896.0
137.0597381591797	53825.74609375
147.0194549560547	50653.23828125
147.03176879882812	97659.1015625
147.0350341796875	84534.4375
147.04388427734375	4487291.0
165.05453491210938	13309658.0
182.08096313476562	1570133.875
306.0404968261719	40413.1796875
326.3971252441406	43115.3046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435195
PEPMASS=372.21425
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C20H31NO4/c1-2-3-4-5-6-7-8-9-10-19(23)21-18(20(24)25)15-16-11-13-17(22)14-12-16/h11-14,18,22H,2-10,15H2,1H3,(H,21,23)(H,24,25)
INCHIAUX=DWFOFHMNLLAHJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435195
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435195
SCANS=3316
57.07035827636719	3096.917236328125
57.288658142089844	1098.811767578125
59.2119255065918	1257.4901123046875
64.11093139648438	1585.72998046875
66.85921478271484	1455.634521484375
72.08087158203125	2419.79541015625
77.3101806640625	1553.169189453125
79.59984588623047	1290.71875
80.04963684082031	4557.30810546875
80.5976791381836	1599.6072998046875
85.1016845703125	1748.0118408203125
86.06013488769531	11249.9228515625
87.0632095336914	2640.796630859375
95.08545684814453	3157.484375
99.04399108886719	2648.713623046875
108.04451751708984	2259.787841796875
109.10107421875	1810.983642578125
113.07103729248047	2650.762451171875
126.0551528930664	7414.25390625
130.05014038085938	2500.1318359375
135.45314025878906	1537.0877685546875
140.0706024169922	3238.9599609375
150.427001953125	1610.18017578125
186.07569885253906	3392.430419921875
204.06251525878906	1699.3619384765625
221.77308654785156	1561.4423828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435196
PEPMASS=286.237524
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C16H31NO3/c1-4-5-6-7-8-9-10-11-12-14(18)17-15(13(2)3)16(19)20/h13,15H,4-12H2,1-3H3,(H,17,18)(H,19,20)
INCHIAUX=CLAZXBHGPQWFGS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435196
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435196
SCANS=3405
53.039058685302734	101617.296875
55.0546760559082	2938696.0
55.65815353393555	65886.1171875
56.04970169067383	92092.4140625
57.057647705078125	236620.078125
57.07029342651367	5466421.0
67.05452728271484	823721.5625
69.0701675415039	392969.625
70.0654067993164	120568.0234375
71.08574676513672	2844541.75
72.08097076416016	55678288.0
81.06993865966797	1158526.75
83.08550262451172	400817.78125
85.09600067138672	142989.078125
85.10118865966797	2869645.75
86.06004333496094	248662.234375
95.08544921875	3017547.5
95.5020751953125	74923.390625
101.05960845947266	193083.265625
109.10099792480469	739857.0
117.07344818115234	82668.5625
118.0860824584961	9905415.0
127.77650451660156	69252.5703125
158.64967346191406	71074.625
208.25601196289062	73554.671875
208.34475708007812	84182.296875
226.573974609375	87898.84375
236.44679260253906	70266.390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435197
PEPMASS=272.221903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=SJRSXBYALUUTJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435197
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435197
SCANS=3258
51.93746566772461	154424.640625
55.05464172363281	2620812.0
57.070281982421875	52216704.0
60.19984436035156	191306.359375
67.05447387695312	8881171.0
67.0581283569336	508649.96875
68.0498046875	1690186.375
69.03372192382812	15782423.0
69.07008361816406	4221032.0
71.02259063720703	209404.453125
71.08572387695312	30590984.0
73.70489501953125	222465.8125
76.3908462524414	208465.78125
79.05462646484375	444739.46875
81.06993103027344	10723673.0
82.81729888916016	224910.375
83.08563232421875	4517769.5
85.06514739990234	1149495.125
85.10122680664062	25345332.0
86.0600357055664	481303456.0
87.04399108886719	96091936.0
88.07588958740234	294509.96875
93.06996154785156	216254.828125
95.08541107177734	33404034.0
97.10118103027344	624559.0
104.0704574584961	72311104.0
109.1010971069336	7752494.5
151.14817810058594	252776.265625
156.85354614257812	228895.484375
169.1580810546875	308420.46875
237.7375946044922	230765.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435198
PEPMASS=254.211292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C11:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=SJRSXBYALUUTJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435198
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435198
SCANS=3260
50.07307815551758	1339.3585205078125
53.002803802490234	1672.9598388671875
55.05461502075195	2330.95849609375
55.10127258300781	1268.86767578125
57.06764602661133	1969.54296875
57.0703125	30459.150390625
64.52069091796875	1307.7886962890625
67.05445861816406	4599.787109375
69.03385162353516	9668.3046875
69.07054138183594	1890.9525146484375
71.08574676513672	14197.6796875
72.03929138183594	1414.797607421875
73.71439361572266	1611.7548828125
81.07000732421875	4028.1240234375
83.08572387695312	1882.31591796875
85.10114288330078	12094.427734375
86.06005859375	1041716.4375
87.04386138916016	7875.33935546875
95.08539581298828	13975.9365234375
96.0690689086914	1309.1123046875
108.42058563232422	1469.079833984375
109.10115814208984	2802.439208984375
115.74718475341797	1584.419677734375
116.53690338134766	1393.15869140625
123.30950927734375	1404.7381591796875
123.9627456665039	1430.1365966796875
168.3008575439453	1447.595458984375
242.4291229248047	1663.1309814453125
246.66635131835938	1379.044189453125
255.2208709716797	1792.9910888671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435199
PEPMASS=565.418237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C11:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=SJRSXBYALUUTJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435199
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435199
SCANS=3267
59.27753829956055	4227.80078125
68.12894439697266	3628.500244140625
105.71672058105469	3910.017578125
108.04183959960938	6281.02392578125
112.70913696289062	3724.550537109375
132.0153350830078	3657.890625
144.0813446044922	5178.41845703125
211.0918731689453	6948.62646484375
217.0680694580078	4140.8798828125
222.43475341796875	3697.271484375
229.10386657714844	4636.01953125
241.63800048828125	4275.708984375
256.45855712890625	4046.28125
286.57781982421875	3867.97314453125
294.2037658691406	602291.0625
300.9206237792969	4284.275390625
312.20147705078125	6947.12158203125
330.2147216796875	4099.00244140625
397.9336853027344	5059.798828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435200
PEPMASS=294.203651
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C11:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=SJRSXBYALUUTJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435200
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435200
SCANS=3265
57.070350646972656	12227.3544921875
66.43461608886719	10970.875
70.87891387939453	15852.1708984375
72.60404968261719	11554.75
101.08971405029297	13656.7080078125
126.02193450927734	28890.333984375
141.32798767089844	13065.69140625
263.18096923828125	14791.7939453125
277.246826171875	13429.8955078125
280.0079040527344	15071.6884765625
294.2044677734375	41322.53125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435201
PEPMASS=543.436233
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C11:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=SJRSXBYALUUTJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435201
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435201
SCANS=3266
55.05464172363281	33265.36328125
57.07032012939453	660755.9375
59.16618728637695	7078.84375
60.24280548095703	6267.12158203125
64.49464416503906	6540.76220703125
67.05448913574219	106003.28125
67.4249496459961	7062.53076171875
68.04977416992188	18282.259765625
69.03376007080078	209143.453125
69.0700912475586	81630.2109375
69.3033676147461	7822.7548828125
71.08576965332031	492290.15625
75.35945892333984	6630.0166015625
81.06991577148438	202541.53125
83.08568572998047	68662.6015625
85.06462097167969	8252.6728515625
85.10125732421875	523347.25
86.06006622314453	11571068.0
87.04402923583984	1558833.375
95.08545684814453	699016.3125
95.09439086914062	10961.7138671875
96.55482482910156	8515.9150390625
97.10116577148438	15399.5029296875
99.08033752441406	9657.095703125
104.07050323486328	2692891.25
109.10108947753906	160123.078125
134.5973358154297	8190.07861328125
151.1481475830078	26544.37890625
169.15866088867188	94211.2265625
264.80963134765625	7634.265625
326.0338439941406	7335.58984375
385.7974548339844	7475.54052734375
525.0668334960938	8674.166015625
527.5869140625	7648.67578125
559.8565063476562	8555.103515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435202
PEPMASS=310.177697
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C11:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2-13H2,1H3,(H,16,17)(H,18,19)
INCHIAUX=SJRSXBYALUUTJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435202
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435202
SCANS=3268
51.40143966674805	1165.25048828125
55.95085525512695	1188.014404296875
58.56298828125	1157.378662109375
70.06543731689453	3783.20751953125
83.16212463378906	1484.498046875
89.11157989501953	1178.7373046875
90.10912322998047	1640.358154296875
92.81256103515625	1479.726318359375
125.10749053955078	3386.8828125
142.017822265625	3818.14501953125
160.02816772460938	15548.41015625
178.03846740722656	3589.088623046875
310.16796875	3532.428466796875
328.177978515625	1923.265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435203
PEPMASS=280.238205
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C11:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C16H29N3O/c1-2-3-4-5-6-7-8-9-10-16(20)19-12-11-15-17-13-14-18-15/h13-14H,2-12H2,1H3,(H,17,18)(H,19,20)
INCHIAUX=YSSFLCSHDCXLKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435203
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435203
SCANS=1954
53.73295211791992	220358.03125
54.86286926269531	304009.375
55.0545654296875	446026.03125
57.07029342651367	10397893.0
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67.04197692871094	394013.40625
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280.23779296875	3759786.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435204
PEPMASS=581.450959
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=YSSFLCSHDCXLKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435204
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435204
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302.2201232910156	2411656.0
383.110595703125	2740.13232421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435205
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INCHIAUX=YSSFLCSHDCXLKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435205
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435205
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302.2200927734375	46639.30078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435206
PEPMASS=559.469216
CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
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INCHIAUX=YSSFLCSHDCXLKW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435206
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435206
SCANS=1937
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186.1846466064453	15156.564453125
262.2275085449219	120262.390625
280.2381591796875	736252.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435207
PEPMASS=257.258465
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
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INCHIAUX=UTVFFWKJEVXJTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435207
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435207
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435209
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CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
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INCHIAUX=UTVFFWKJEVXJTA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435209
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435209
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257.2583923339844	30461.3671875
426.96087646484375	2266.551025390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435210
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INCHIAUX=ISOXZAKBYGXANI-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435210
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435210
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314.31622314453125	1871651.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435211
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INCHIAUX=ISOXZAKBYGXANI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435211
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435211
SCANS=1230
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435212
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
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INCHIAUX=BOMUDAOIAVJPQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435212
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435213
PEPMASS=352.21203
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=BOMUDAOIAVJPQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435213
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435213
SCANS=2388
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367.8411865234375	1932.5511474609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435215
PEPMASS=256.263299
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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INCHIAUX=LOTNCCWXPMLJSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435215
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435215
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228.23280334472656	132296.3125
256.26336669921875	77527392.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435216
PEPMASS=511.519285
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A8_54_C11_0.mzML
SEQ=*..*
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INCHIAUX=LOTNCCWXPMLJSC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435216
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435216
SCANS=3556
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435217
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
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PI=Dorrestein
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INCHI=InChI=1S/C15H29NO3/c1-3-4-5-6-7-8-9-10-11-12-14(17)16-13(2)15(18)19/h13H,3-12H2,1-2H3,(H,16,17)(H,18,19)
INCHIAUX=UYTOHYBIBPDOKX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435217
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435217
SCANS=3474
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268.8137512207031	38076.80078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435218
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
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INCHIAUX=XTJKNGLLPGBHHO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435218
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435218
SCANS=2485
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435219
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
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INCHIAUX=XTJKNGLLPGBHHO-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435219
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435219
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435220
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435221
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435222
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435223
PEPMASS=380.251335
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INCHIAUX=RIJOPNFXNYZVRN-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435223
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435223
SCANS=3265
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435224
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SPECTRUMID=CCMSLIB00011435224
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435225
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435226
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435226
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435226
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83.06062316894531	21267.447265625
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88.07552337646484	6062.5458984375
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101.071044921875	7256.9111328125
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123.11640930175781	27745.208984375
124.59026336669922	8105.15966796875
129.06541442871094	8912.16796875
130.0497589111328	3754874.5
131.03375244140625	43234.80859375
131.0533905029297	34392.234375
148.06024169921875	1304569.375
202.7649383544922	7813.47900390625
210.9740447998047	8040.95654296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435227
PEPMASS=258.206372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCC(O)=O)=O
INCHI=InChI=1S/C14H27NO3/c1-2-3-4-5-6-7-8-9-10-11-13(16)15-12-14(17)18/h2-12H2,1H3,(H,15,16)(H,17,18)
INCHIAUX=JWGGSJFIGIGFSQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435227
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435227
SCANS=3436
53.00251770019531	39157.953125
55.05470657348633	1482647.75
57.07032775878906	18331040.0
60.61298370361328	28485.591796875
65.03865814208984	43060.0078125
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108.37786102294922	29198.111328125
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123.11662292480469	452886.8125
138.87428283691406	30301.111328125
183.17385864257812	87548.109375
214.6801300048828	32902.203125
214.6991424560547	37202.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435228
PEPMASS=338.243783
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C18H31N3O3/c1-2-3-4-5-6-7-8-9-10-11-17(22)21-15(18(23)24)14-16-19-12-13-20-16/h12-13,15H,2-11,14H2,1H3,(H,19,20)(H,21,22)(H,23,24)
INCHIAUX=NGHFPVGYHHTALK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435228
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435228
SCANS=2316
54.034236907958984	75806.3671875
55.054630279541016	224957.734375
56.04978942871094	333517.71875
57.07029342651367	3059284.75
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83.08551788330078	293637.71875
84.94542694091797	46901.3671875
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111.05500030517578	337844.3125
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121.03961944580078	82679.1328125
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156.07666015625	37389560.0
231.02455139160156	53260.16015625
276.2427062988281	60942.7578125
292.2377624511719	102558.3671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435229
PEPMASS=697.462217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C12:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C18H31N3O3/c1-2-3-4-5-6-7-8-9-10-11-17(22)21-15(18(23)24)14-16-19-12-13-20-16/h12-13,15H,2-11,14H2,1H3,(H,19,20)(H,21,22)(H,23,24)
INCHIAUX=NGHFPVGYHHTALK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435229
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435229
SCANS=2312
54.076881408691406	1866.485107421875
110.0711441040039	35047.59375
117.04200744628906	5988.9970703125
132.05311584472656	38026.02734375
133.03707885742188	41735.3359375
141.97238159179688	2177.970947265625
160.0479736328125	86827.6640625
178.0585174560547	239267.453125
223.16786193847656	4349.63720703125
249.138671875	2473.238037109375
288.1802673339844	2933.675048828125
298.2281494140625	2507.278564453125
352.2445983886719	12136.833984375
360.2255554199219	24585.720703125
442.225341796875	2487.624755859375
603.4476928710938	2840.640380859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435230
PEPMASS=360.22543
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C12:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C18H31N3O3/c1-2-3-4-5-6-7-8-9-10-11-17(22)21-15(18(23)24)14-16-19-12-13-20-16/h12-13,15H,2-11,14H2,1H3,(H,19,20)(H,21,22)(H,23,24)
INCHIAUX=NGHFPVGYHHTALK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435230
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435230
SCANS=2311
51.18163299560547	1195.8414306640625
62.47512435913086	1416.126708984375
83.0603256225586	4891.01318359375
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110.07122039794922	109994.578125
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132.04295349121094	1753.7437744140625
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133.03712463378906	101373.96875
134.06846618652344	4304.8447265625
134.73812866210938	1635.7818603515625
160.04806518554688	76041.6953125
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221.1373748779297	1750.739990234375
248.14019775390625	1770.052734375
248.5802001953125	1900.439453125
311.1029357910156	2164.608154296875
360.22686767578125	3119.24755859375
380.7882080078125	1744.707275390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435231
PEPMASS=675.479848
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C12:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C18H31N3O3/c1-2-3-4-5-6-7-8-9-10-11-17(22)21-15(18(23)24)14-16-19-12-13-20-16/h12-13,15H,2-11,14H2,1H3,(H,19,20)(H,21,22)(H,23,24)
INCHIAUX=NGHFPVGYHHTALK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435231
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435231
SCANS=2313
50.39595413208008	2188.173583984375
52.325340270996094	1906.8017578125
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90.9030990600586	2325.788330078125
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112.95381927490234	2460.285888671875
138.06581115722656	3557.54443359375
156.0767059326172	528823.4375
156.58795166015625	2706.66015625
276.2437438964844	2683.2041015625
292.23858642578125	7608.126953125
338.2445373535156	3243.1953125
503.4475402832031	3063.944091796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435232
PEPMASS=314.268746
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C18H35NO3/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15(2)3/h15-16H,4-14H2,1-3H3,(H,19,20)(H,21,22)
INCHIAUX=CDOCNWRWMUMCLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435232
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435232
SCANS=3600
51.49406051635742	77400.359375
51.49666976928711	60357.18359375
52.19934844970703	69770.203125
55.054683685302734	1050769.875
56.04994583129883	155985.75
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65.19583129882812	75443.2109375
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80.89664459228516	70133.0
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85.06523132324219	125648.9140625
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123.11680603027344	258377.234375
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197.09323120117188	83743.7890625
209.89295959472656	71798.9609375
321.9669494628906	92473.015625
327.6034240722656	85797.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435233
PEPMASS=296.259904
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C12:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C18H35NO3/c1-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15(2)3/h15-16H,4-14H2,1-3H3,(H,19,20)(H,21,22)
INCHIAUX=CDOCNWRWMUMCLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435233
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435233
SCANS=2534
55.05465316772461	6499.61083984375
56.058013916015625	3403.140869140625
57.07027053833008	89322.65625
58.07365036010742	52571.25
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113.08354187011719	205327.46875
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127.14002990722656	2985.098876953125
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176.5196533203125	2906.419189453125
202.2064208984375	5886.173828125
278.2487487792969	6665.35009765625
296.2604064941406	31924.546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435234
PEPMASS=329.279828
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=PDQICKRFOKDJCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435234
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435234
SCANS=2683
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318.931640625	27188.318359375
330.9223327636719	21062.669921875
338.70599365234375	24907.732421875
350.1722717285156	22266.8203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435235
PEPMASS=351.261593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C12:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=PDQICKRFOKDJCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435235
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435235
SCANS=2685
52.35114288330078	1735.1212158203125
52.35357666015625	1263.1273193359375
52.570716857910156	1250.719482421875
55.0034065246582	1609.68701171875
63.05242156982422	1213.00927734375
65.82539367675781	1350.114501953125
66.98798370361328	1215.1845703125
76.22203826904297	1453.5784912109375
77.78913879394531	1406.9451904296875
84.08101654052734	1956.7822265625
84.5562744140625	1433.03271484375
115.6880874633789	1580.8614501953125
116.9150390625	1630.304931640625
152.0687713623047	2671.8623046875
211.61802673339844	1912.6409912109375
220.41622924804688	1523.67431640625
243.3749237060547	1505.0152587890625
306.24017333984375	342111.65625
314.84967041015625	1459.15478515625
334.235107421875	2851.600341796875
351.2604064941406	8430.4462890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435236
PEPMASS=293.256714
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C12:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=PDQICKRFOKDJCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435236
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435236
SCANS=2487
50.74571228027344	1167.112548828125
57.07019805908203	2250.995361328125
66.58940887451172	1123.296875
68.04983520507812	3276.66943359375
68.69485473632812	1228.607421875
80.89678192138672	1443.20849609375
83.06066131591797	2209.267333984375
87.401123046875	1466.714599609375
94.05207824707031	1293.3741455078125
95.06029510498047	99594.5
112.08679962158203	70260.8046875
181.9080810546875	1726.5679931640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435237
PEPMASS=657.55237
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C12:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-14-17(21)20-16(18(22)23)13-11-12-15-19/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=PDQICKRFOKDJCH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435237
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435237
SCANS=2692
55.0545539855957	2504.24365234375
56.04990768432617	5395.63037109375
56.33583450317383	1710.0716552734375
57.070316314697266	11651.4033203125
60.792842864990234	2202.255126953125
71.08574676513672	5420.25341796875
72.4892349243164	2145.60546875
79.56352233886719	2206.9951171875
81.07009887695312	2881.523193359375
83.08583068847656	2883.27685546875
84.08084869384766	785719.6875
85.10148620605469	4190.74169921875
95.08551025390625	8839.369140625
109.10151672363281	3836.235107421875
109.99472045898438	2350.08203125
112.07611083984375	2397.7919921875
129.10218811035156	22392.685546875
130.08609008789062	106985.421875
135.06192016601562	2056.154296875
139.04844665527344	2951.6474609375
145.01101684570312	2550.212158203125
147.11270141601562	35063.83203125
169.4720458984375	2500.085205078125
223.01779174804688	2746.889892578125
234.29527282714844	2311.43505859375
266.2480773925781	7179.61279296875
546.3238525390625	2366.666259765625
597.2083129882812	2414.54345703125
607.0585327148438	3189.7099609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435238
PEPMASS=332.225073
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C17H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14-22-2/h15H,3-14H2,1-2H3,(H,18,19)(H,20,21)
INCHIAUX=PFSGUIFKRGNSHV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435238
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435238
SCANS=3548
55.0182991027832	35434.83984375
55.0546989440918	600602.375
56.0499267578125	17025440.0
57.03385543823242	60409.734375
57.07030487060547	6718538.0
58.99518585205078	41807.16796875
61.011016845703125	6671339.0
66.92211151123047	37295.5234375
66.92527770996094	49582.03125
67.0510025024414	73127.0546875
67.05451965332031	1275083.875
69.07009887695312	290954.3125
71.08575439453125	3053909.75
73.02869415283203	52952.4140625
74.0238265991211	336202.375
74.0561294555664	46757.390625
74.06024932861328	767209.0
75.02626037597656	55656.125
76.36746978759766	31973.5078125
79.05441284179688	51710.9609375
81.06997680664062	1417568.0
81.07470703125	82837.421875
83.08562469482422	643301.5
84.04437255859375	256342.796875
85.02842712402344	348866.53125
85.06494140625	52707.796875
85.1011962890625	1730635.625
86.05967712402344	34575.8125
87.02629852294922	925036.5625
91.0207290649414	38669.26953125
93.06977844238281	83240.390625
95.08544921875	2947144.0
97.10108184814453	265765.46875
98.06018829345703	67934.90625
102.05487060546875	4067366.75
104.05271911621094	27992446.0
105.00029754638672	82902.84375
105.03684997558594	157779.140625
107.08456420898438	43850.08203125
109.10106658935547	1312897.25
112.07551574707031	67961.3828125
113.6168441772461	46862.6640625
115.0213623046875	41068.84765625
121.83406066894531	37864.25
123.11638641357422	222136.890625
133.03160095214844	19405952.0
150.05821228027344	8375736.5
151.97149658203125	31265.517578125
165.16403198242188	53880.9453125
181.15768432617188	61294.7734375
183.1739501953125	100284.0859375
208.20574951171875	901791.875
238.21633911132812	1754290.75
284.2214050292969	1340736.375
325.02569580078125	39092.0078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435239
PEPMASS=348.253221
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C21H33NO3/c1-2-3-4-5-6-7-8-9-13-16-20(23)22-19(21(24)25)17-18-14-11-10-12-15-18/h10-12,14-15,19H,2-9,13,16-17H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=RKQUHHNIJVGMIG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435239
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435239
SCANS=3604
55.05471420288086	558221.9375
56.87551498413086	79563.78125
57.07029724121094	5869768.0
62.249935150146484	106501.9453125
64.0743408203125	93512.4453125
64.83297729492188	86829.59375
65.50798034667969	82085.125
67.05447387695312	1256313.625
69.07012939453125	208538.453125
71.08572387695312	2896904.5
72.45804595947266	97095.90625
75.43697357177734	106801.9609375
77.0389175415039	111670.015625
79.05448913574219	180188.75
81.0699234008789	1329558.625
83.08556365966797	517002.78125
85.10122680664062	1850345.5
91.05387878417969	202106.765625
93.07012176513672	629099.6875
95.04908752441406	208490.640625
95.08545684814453	2595685.75
96.33700561523438	99915.5
97.10115814208984	138437.71875
103.05408477783203	2526284.5
107.04894256591797	955755.25
109.10102081298828	1031859.5
120.08064270019531	106987744.0
123.11692810058594	139353.09375
131.04904174804688	3049916.0
149.05966186523438	1444844.625
166.08602905273438	7009456.5
229.82794189453125	117258.640625
339.3289489746094	130211.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435240
PEPMASS=288.217049
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C15H29NO4/c1-2-3-4-5-6-7-8-9-10-11-14(18)16-13(12-17)15(19)20/h13,17H,2-12H2,1H3,(H,16,18)(H,19,20)
INCHIAUX=XGFQVJQXCLZRFH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435240
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435240
SCANS=3358
51.692588806152344	28545.28125
52.64740753173828	29105.736328125
55.05470657348633	758882.1875
57.07032012939453	9036390.0
60.0447883605957	26602154.0
67.05451965332031	1507662.125
67.05815124511719	65880.40625
69.0701675415039	379988.3125
70.02899169921875	262288.90625
71.08576965332031	4362196.5
79.05428314208984	64231.5234375
81.06996154785156	1528036.625
83.08065795898438	46350.35546875
83.08558654785156	939321.375
84.0810546875	62151.43359375
85.06491088867188	76289.859375
85.10123443603516	2408887.0
88.039306640625	7867479.5
93.0700912475586	54759.734375
95.0854721069336	3730850.0
97.10114288330078	313827.75
98.09637451171875	103223.90625
106.0498046875	23777788.0
109.10111236572266	1507085.25
109.25875091552734	28071.357421875
123.1165771484375	275786.9375
183.91009521484375	33808.796875
193.89305114746094	35136.2421875
196.205810546875	136047.734375
224.20103454589844	231292.546875
227.39697265625	28816.451171875
235.5261993408203	50306.28125
244.9841766357422	33233.23828125
270.2055969238281	172233.28125
301.5172424316406	29613.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435241
PEPMASS=308.188786
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)
INCHIAUX=KCFRUUYAXCDZNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435241
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435241
SCANS=3143
53.00263214111328	14643.2919921875
54.97835922241211	8571.861328125
55.0183219909668	3731.38037109375
55.0546875	191660.296875
57.0703125	1725513.875
67.05451202392578	356991.625
69.07014465332031	68725.2265625
69.22711181640625	3775.275146484375
71.04947662353516	6442.3642578125
71.08577728271484	785190.6875
79.05432891845703	14370.9091796875
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80.964111328125	7806.0263671875
81.06995391845703	335243.1875
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85.10120391845703	360799.09375
93.06963348388672	10197.5615234375
95.0604019165039	31843.3359375
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97.1011734008789	52481.26953125
99.08012390136719	7512.41259765625
106.55631256103516	3819.9990234375
107.08464050292969	5414.7255859375
108.01124572753906	814943.3125
108.99500274658203	9622.1708984375
109.10110473632812	298427.90625
112.08690643310547	26691.69921875
123.11652374267578	42668.64453125
126.02177429199219	5153545.0
128.7830352783203	5361.54638671875
195.02267456054688	5276.79638671875
226.21566772460938	8906.5576171875
323.0600280761719	4614.8076171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435242
PEPMASS=330.170693
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C12:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)
INCHIAUX=KCFRUUYAXCDZNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435242
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435242
SCANS=3149
55.4024543762207	1335.8931884765625
55.8431510925293	1501.137451171875
57.0702018737793	2073.001708984375
67.62519073486328	1465.9710693359375
84.0808334350586	9697.0
85.08428192138672	5178.47216796875
98.9840087890625	3727.836669921875
99.538330078125	1421.23046875
113.66748046875	1463.844970703125
130.97706604003906	3051.45751953125
140.74032592773438	1636.321533203125
144.0806427001953	3155.852783203125
145.08432006835938	1952.1456298828125
148.00372314453125	109750.2578125
154.76687622070312	1673.147216796875
226.2167205810547	6555.6884765625
275.8407897949219	1792.154296875
296.06500244140625	1530.4420166015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435243
PEPMASS=325.215254
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C12:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCCS(=O)(O)=O)=O
INCHI=InChI=1S/C14H29NO4S/c1-2-3-4-5-6-7-8-9-10-11-14(16)15-12-13-20(17,18)19/h2-13H2,1H3,(H,15,16)(H,17,18,19)
INCHIAUX=KCFRUUYAXCDZNZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435243
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435243
SCANS=3139
55.054630279541016	11525.2822265625
57.07029724121094	151660.90625
67.05107116699219	1996.6282958984375
67.05450439453125	30044.1171875
69.07012176513672	7314.55078125
71.08573913574219	85217.515625
81.06996154785156	35067.28125
83.0855712890625	22840.205078125
85.06462860107422	2724.675048828125
85.10116577148438	58580.23828125
95.08541107177734	82625.875
97.10111236572266	7494.91748046875
99.11650848388672	1585.8826904296875
108.01127624511719	49075.69921875
109.10106658935547	44730.6640625
123.11663055419922	7535.17529296875
126.02178192138672	665188.875
153.1815643310547	1615.7626953125
156.84188842773438	1612.0523681640625
183.17391967773438	4141.1015625
204.61622619628906	1513.6708984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435244
PEPMASS=302.232521
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C16H31NO4/c1-3-4-5-6-7-8-9-10-11-12-14(19)17-15(13(2)18)16(20)21/h13,15,18H,3-12H2,1-2H3,(H,17,19)(H,20,21)
INCHIAUX=BHPUZXHJBNPVQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435244
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435244
SCANS=3366
50.199615478515625	85648.03125
50.20165252685547	90145.0234375
54.403438568115234	42842.109375
55.05470275878906	1400892.125
56.0499267578125	12780064.0
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61.61176681518555	44903.265625
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84.04442596435547	1399767.75
85.02832794189453	660516.1875
85.06466674804688	153182.8125
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99.94345092773438	64570.30078125
102.05482482910156	17175974.0
109.10104370117188	3211113.25
112.07559967041016	76555.6953125
120.06534576416016	48239668.0
123.1167221069336	619282.875
154.1082000732422	49018.83984375
183.17355346679688	132899.6875
198.44093322753906	52309.4375
208.20565795898438	743052.5
214.61769104003906	59954.3046875
227.3318634033203	53942.10546875
238.2164306640625	1230140.75
267.7513427734375	62687.65234375
271.17816162109375	54671.890625
284.22137451171875	583797.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435245
PEPMASS=284.221867
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C12:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C16H31NO4/c1-3-4-5-6-7-8-9-10-11-12-14(19)17-15(13(2)18)16(20)21/h13,15,18H,3-12H2,1-2H3,(H,17,19)(H,20,21)
INCHIAUX=BHPUZXHJBNPVQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435245
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435245
SCANS=3368
50.25334930419922	3872.972412109375
53.00275421142578	7471.22412109375
55.01839065551758	5148.51318359375
55.054656982421875	98507.5546875
55.94511032104492	3519.9189453125
56.04994201660156	151314.6875
57.03390884399414	10399.0263671875
57.07032012939453	1117168.375
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67.05818176269531	8467.103515625
69.07014465332031	48088.66796875
70.06521606445312	18624.3125
71.08576965332031	547235.25
73.02860260009766	4605.92041015625
74.0238265991211	91561.1796875
74.06023406982422	541451.125
77.918701171875	3741.11767578125
79.05438995361328	8343.939453125
81.0699462890625	207837.296875
83.04891967773438	4061.332275390625
83.0855941772461	115124.5390625
84.04438781738281	55631.10546875
84.08074188232422	14002.26953125
85.02838897705078	67026.9609375
85.06481170654297	20678.015625
85.10121154785156	272686.25
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95.08541107177734	515113.53125
96.08061981201172	6062.05224609375
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98.0599594116211	10114.2431640625
99.08049011230469	4528.435546875
102.05484771728516	734825.9375
102.0912094116211	5970.87841796875
109.10106658935547	196605.78125
112.07548522949219	6283.92333984375
112.11198425292969	4337.93310546875
115.01368713378906	3686.844482421875
121.10078430175781	4975.408203125
123.11662292480469	33407.859375
140.07041931152344	13547.8447265625
163.14816284179688	5054.8193359375
182.18997192382812	9767.271484375
183.1738739013672	11917.541015625
208.2057342529297	130735.2890625
238.21629333496094	176965.28125
284.22174072265625	81727.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435246
PEPMASS=324.214239
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C12:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C16H31NO4/c1-3-4-5-6-7-8-9-10-11-12-14(19)17-15(13(2)18)16(20)21/h13,15,18H,3-12H2,1-2H3,(H,17,19)(H,20,21)
INCHIAUX=BHPUZXHJBNPVQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435246
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435246
SCANS=3367
66.93811798095703	3287.5283203125
74.06024932861328	4288.255859375
96.04208374023438	6434.1875
97.02592468261719	6045.32763671875
113.4690170288086	3913.6396484375
115.56697082519531	3680.526123046875
124.03663635253906	8824.0751953125
131.06947326660156	3777.0888671875
139.03826904296875	5396.7060546875
142.0473175048828	209418.359375
341.2100830078125	4420.65576171875
347.55487060546875	4757.36572265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435247
PEPMASS=364.247919
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C21H33NO4/c1-2-3-4-5-6-7-8-9-10-11-20(24)22-19(21(25)26)16-17-12-14-18(23)15-13-17/h12-15,19,23H,2-11,16H2,1H3,(H,22,24)(H,25,26)
INCHIAUX=SVQAZCRYIXURJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435247
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435247
SCANS=3480
55.054630279541016	292126.59375
57.07029724121094	3220794.25
60.841529846191406	34401.0078125
63.0233039855957	39780.29296875
63.484375	32046.06640625
65.03890991210938	115192.5390625
66.28411865234375	36623.75
67.05451965332031	636562.5625
69.07015991210938	158797.234375
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85.1011962890625	895914.4375
87.39482116699219	39170.66015625
87.74939727783203	37535.81640625
91.05413818359375	2452939.25
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95.09147644042969	81949.578125
97.10127258300781	126161.5078125
101.61117553710938	35638.1640625
103.05401611328125	70568.6015625
107.04920959472656	110328.3515625
109.06448364257812	106557.4375
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113.69950866699219	39640.0703125
114.11056518554688	62280.28515625
118.06486511230469	139615.90625
119.04903411865234	6067989.5
121.06442260742188	233779.890625
123.04388427734375	8131448.0
123.11659240722656	105938.9140625
136.07554626464844	36170668.0
137.0594024658203	100887.53125
147.04388427734375	4999208.0
164.06964111328125	44702.41015625
165.0544891357422	14889606.0
170.35107421875	39726.671875
182.0809783935547	1969452.0
250.72486877441406	44040.10546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435248
PEPMASS=300.253121
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C17H33NO3/c1-4-5-6-7-8-9-10-11-12-13-15(19)18-16(14(2)3)17(20)21/h14,16H,4-13H2,1-3H3,(H,18,19)(H,20,21)
INCHIAUX=WQHXCNGQDLRDMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435248
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435248
SCANS=3570
53.00278854370117	9012.4267578125
55.054691314697266	896299.375
56.049903869628906	22608.841796875
57.05772399902344	54375.6953125
57.070316314697266	1632232.375
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71.06869506835938	88429.7734375
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73.064697265625	11886.087890625
81.06993865966797	284866.71875
83.08560180664062	146737.265625
85.06505584716797	13906.7265625
85.0960464477539	18709.423828125
85.10118103027344	371187.15625
86.06007385253906	237128.234375
93.07022857666016	15730.5244140625
95.0854263305664	611654.5625
97.10116577148438	49895.6171875
100.0756607055664	35900.5625
101.05963134765625	194755.78125
109.10104370117188	262286.875
109.10814666748047	19569.603515625
116.07038116455078	97235.9453125
117.07394409179688	72919.4296875
118.08606719970703	2571810.75
123.11675262451172	43381.6640625
128.66598510742188	8663.4375
131.5361785888672	8649.884765625
132.30723571777344	9158.916015625
169.34878540039062	9526.6728515625
278.2393493652344	9021.9931640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435249
PEPMASS=343.274367
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C22H34N2O/c1-2-3-4-5-6-7-8-9-10-15-22(25)23-17-16-19-18-24-21-14-12-11-13-20(19)21/h11-14,18,24H,2-10,15-17H2,1H3,(H,23,25)
INCHIAUX=MKNMHNBIWPBTTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435249
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435249
SCANS=3648
55.018306732177734	399478.46875
55.05473327636719	778133.375
57.07028579711914	5654464.5
57.986053466796875	144284.703125
64.53901672363281	127721.984375
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87.39325714111328	141919.96875
88.07560729980469	582415.375
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102.09133911132812	478755.09375
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114.04096984863281	167274.9375
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118.06475067138672	681392.5
120.6405258178711	161290.203125
130.0649871826172	236229.859375
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133.29580688476562	166734.65625
142.0659637451172	185328.453125
143.0728302001953	3041459.0
143.08367919921875	172558.828125
144.08058166503906	370954880.0
145.06381225585938	877330.4375
154.0651397705078	245967.78125
155.05987548828125	543527.5625
158.09645080566406	375744.21875
159.09075927734375	191086.546875
161.10693359375	462558.6875
172.07565307617188	2928428.75
182.09613037109375	376728.625
184.07452392578125	183986.453125
185.08445739746094	151311.65625
186.09182739257812	273063.34375
200.10702514648438	522624.71875
200.20034790039062	2878532.25
226.2165985107422	1257433.25
227.20187377929688	168371.453125
235.2429656982422	163160.46875
308.2371826171875	166266.0
326.2471923828125	2546008.5
355.7884826660156	169852.984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435250
PEPMASS=707.522809
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C12:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C22H34N2O/c1-2-3-4-5-6-7-8-9-10-15-22(25)23-17-16-19-18-24-21-14-12-11-13-20(19)21/h11-14,18,24H,2-10,15-17H2,1H3,(H,23,25)
INCHIAUX=MKNMHNBIWPBTTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435250
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435250
SCANS=3650
52.91869354248047	2054.031005859375
57.4089469909668	1832.89111328125
60.65073013305664	2080.941162109375
87.39680480957031	3486.537841796875
104.7088851928711	2584.4580078125
118.34720611572266	2468.014892578125
144.08119201660156	3766.3125
158.3531951904297	2383.024169921875
181.84683227539062	2191.664794921875
204.3533935546875	2572.324462890625
342.4989929199219	2480.437255859375
342.87969970703125	2436.099609375
365.255859375	36272.6171875
489.40826416015625	2704.44677734375
734.5486450195312	3034.75830078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435251
PEPMASS=365.255763
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C12:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C22H34N2O/c1-2-3-4-5-6-7-8-9-10-15-22(25)23-17-16-19-18-24-21-14-12-11-13-20(19)21/h11-14,18,24H,2-10,15-17H2,1H3,(H,23,25)
INCHIAUX=MKNMHNBIWPBTTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435251
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435251
SCANS=3653
56.049957275390625	3223.015869140625
56.54863739013672	2254.0986328125
66.81317138671875	2666.792724609375
78.72248840332031	2762.8046875
83.57843780517578	2252.362548828125
83.99195861816406	2324.383544921875
84.08081817626953	188681.71875
95.99141693115234	2616.885009765625
98.42179107666016	2689.1513671875
99.41184997558594	2671.0302734375
100.0755844116211	90672.0546875
136.0753173828125	2709.059326171875
166.1227569580078	23572.23046875
183.1489715576172	19883.0859375
291.83514404296875	2480.427978515625
365.2556457519531	14538.564453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435252
PEPMASS=685.54106
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C12:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C22H34N2O/c1-2-3-4-5-6-7-8-9-10-15-22(25)23-17-16-19-18-24-21-14-12-11-13-20(19)21/h11-14,18,24H,2-10,15-17H2,1H3,(H,23,25)
INCHIAUX=MKNMHNBIWPBTTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435252
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435252
SCANS=3654
51.02341079711914	12389.8046875
55.01828384399414	24067.171875
55.054561614990234	60104.59375
57.0703010559082	473500.8125
57.07313537597656	22911.84765625
65.03890228271484	9949.435546875
65.4561538696289	9479.2822265625
67.05451965332031	111097.515625
69.0700454711914	60849.23046875
71.08570098876953	236176.6875
71.20846557617188	10076.798828125
77.03836822509766	17752.130859375
81.06997680664062	150570.734375
83.08552551269531	139307.140625
83.17403411865234	10236.4716796875
85.10118103027344	188094.5
88.0755615234375	41582.72265625
89.03855895996094	16813.341796875
91.05397033691406	28980.140625
95.0853500366211	275629.1875
97.10099792480469	48960.13671875
102.09121704101562	29462.923828125
103.05345916748047	19908.69921875
109.10124969482422	167907.109375
115.05374908447266	54163.38671875
117.05721282958984	21470.22265625
117.06973266601562	275632.03125
118.06455993652344	66244.75
123.11662292480469	35764.38671875
130.0650634765625	24543.859375
132.08058166503906	245999.140625
143.07296752929688	161788.875
144.08059692382812	42827248.0
145.06436157226562	53639.87109375
146.0963897705078	18756.044921875
155.05960083007812	24180.267578125
158.0964813232422	35610.921875
159.09120178222656	27154.501953125
161.10704040527344	401316.46875
172.07568359375	240117.078125
182.0960693359375	19715.943359375
186.0924072265625	24693.734375
200.10684204101562	30861.3828125
200.2005157470703	482585.09375
226.21646118164062	203923.703125
308.2361755371094	14485.009765625
314.2472839355469	29501.416015625
326.2475280761719	853229.125
346.355712890625	10947.1494140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435253
PEPMASS=271.274144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCCCCN)=O
INCHI=InChI=1S/C16H34N2O/c1-2-3-4-5-6-7-8-9-10-13-16(19)18-15-12-11-14-17/h2-15,17H2,1H3,(H,18,19)
INCHIAUX=FHGFVQRMUINMEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435253
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435253
SCANS=2472
55.05467224121094	564961.9375
57.0703239440918	4516306.5
59.77811050415039	18346.810546875
67.05455780029297	664091.125
69.07014465332031	290586.375
70.06526184082031	28453.5390625
71.04963684082031	22774.810546875
71.08580017089844	2870233.0
72.08100891113281	26520584.0
74.06028747558594	57521.4453125
74.79830169677734	18578.525390625
81.06616973876953	16389.09375
81.06995391845703	1079704.875
83.0855941772461	1297606.625
85.06478118896484	86309.2734375
85.10121154785156	2210970.25
88.07572937011719	219285.5625
89.10731506347656	628963.9375
95.08543395996094	3601323.75
97.10115051269531	482109.125
99.08037567138672	61337.41015625
99.11682891845703	102161.390625
102.09136962890625	98160.3359375
109.1010971069336	2521052.5
113.13262939453125	19356.650390625
115.07595825195312	19077.2578125
115.11177825927734	23121.96484375
116.10680389404297	40288.47265625
123.11662292480469	519629.0
128.10693359375	22644.3359375
142.1225128173828	31572.318359375
165.16346740722656	326613.40625
183.17417907714844	3392148.0
184.20632934570312	21498.23828125
200.2006378173828	1666989.125
210.16680908203125	18667.80078125
212.20071411132812	64132.890625
254.2476806640625	8444282.0
271.2731018066406	112495.5703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435254
PEPMASS=563.522919
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C12:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCCCCN)=O
INCHI=InChI=1S/C16H34N2O/c1-2-3-4-5-6-7-8-9-10-13-16(19)18-15-12-11-14-17/h2-15,17H2,1H3,(H,18,19)
INCHIAUX=FHGFVQRMUINMEN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435254
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435254
SCANS=2476
87.69970703125	1678.012451171875
91.8765869140625	1674.9556884765625
126.3516616821289	1765.0518798828125
141.473388671875	1647.4998779296875
166.0340118408203	1804.6295166015625
215.28790283203125	1919.633544921875
230.76834106445312	2009.363037109375
293.25616455078125	76157.859375
319.45111083984375	2005.162353515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435256
PEPMASS=344.243208
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C18H33NO5/c1-2-3-4-5-6-7-8-9-10-13-16(20)19-15(18(23)24)12-11-14-17(21)22/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,23,24)
INCHIAUX=DPVKCWXIZQBMIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435256
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435256
SCANS=3406
55.01821517944336	770660.0
55.02078628540039	39437.12109375
55.05465316772461	428843.65625
56.047054290771484	21038.833984375
56.047603607177734	9545.7041015625
56.04989242553711	608724.625
57.07029724121094	3463462.25
67.05448913574219	628943.25
68.0498275756836	14833.380859375
69.03373718261719	36416.67578125
69.07003021240234	163162.828125
70.06533813476562	900623.25
70.49402618408203	16007.435546875
71.02958679199219	33783.09375
71.0494613647461	107675.6171875
71.08574676513672	1724241.375
73.02862548828125	24288.232421875
79.05445861816406	29024.720703125
80.04934692382812	34402.62890625
81.03352355957031	20941.177734375
81.0699462890625	720656.875
81.9151840209961	20773.005859375
83.0855712890625	372808.65625
84.04442596435547	112517.0703125
85.06492614746094	31024.970703125
85.10121154785156	943493.125
90.833740234375	17374.205078125
92.26262664794922	17140.796875
93.06986999511719	31018.93359375
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97.10126495361328	101522.109375
98.0599594116211	26223136.0
99.04391479492188	341350.15625
100.03901672363281	17259.74609375
109.10103607177734	665542.5625
116.07048034667969	10547745.0
119.4976806640625	22642.7265625
123.11649322509766	121495.8984375
126.05480194091797	1265575.5
127.0389175415039	214448.15625
144.06536865234375	19952354.0
145.04908752441406	108791.03125
154.6881866455078	18114.65625
162.07589721679688	3356220.0
165.1642608642578	21790.248046875
183.1741943359375	20410.337890625
232.0634765625	26526.232421875
305.7935791015625	17040.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435257
PEPMASS=366.224846
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C12:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C18H33NO5/c1-2-3-4-5-6-7-8-9-10-13-16(20)19-15(18(23)24)12-11-14-17(21)22/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,23,24)
INCHIAUX=DPVKCWXIZQBMIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435257
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435257
SCANS=3409
56.04987716674805	9760.8046875
57.07029342651367	13608.326171875
60.11766052246094	2727.21533203125
63.50973129272461	3005.9775390625
67.0545425415039	6056.068359375
71.08564758300781	7094.36181640625
72.65907287597656	2926.19287109375
77.00516510009766	3054.399169921875
82.06509399414062	4808.81982421875
95.08544921875	6620.154296875
98.0599136352539	11552.6015625
101.50242614746094	2936.97998046875
110.05986022949219	5766.9453125
111.04364776611328	3574.438232421875
122.06021118164062	6458.2060546875
138.05247497558594	78078.90625
139.03662109375	4084.004150390625
166.04742431640625	121188.609375
167.03250122070312	12048.9833984375
180.2032928466797	3469.906982421875
184.0578155517578	45625.80859375
294.234375	3362.8818359375
366.2249755859375	14763.0595703125
377.059814453125	3675.286376953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435258
PEPMASS=308.219289
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C12:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C18H33NO5/c1-2-3-4-5-6-7-8-9-10-13-16(20)19-15(18(23)24)12-11-14-17(21)22/h15H,2-14H2,1H3,(H,19,20)(H,21,22)(H,23,24)
INCHIAUX=DPVKCWXIZQBMIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435258
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435258
SCANS=3461
61.096107482910156	13713.228515625
63.556922912597656	14900.61328125
68.54460144042969	15342.6953125
84.22935485839844	17263.365234375
86.75457763671875	16906.560546875
88.82503509521484	15734.6142578125
90.80699157714844	18800.056640625
91.55618286132812	17272.40625
95.8489990234375	16586.349609375
97.34745788574219	15636.859375
116.26176452636719	16023.109375
287.033935546875	18154.205078125
308.2185974121094	129718.3828125
310.88623046875	19250.0
327.3094482421875	18596.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435259
PEPMASS=270.279204
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCCCCC)=O
INCHI=InChI=1S/C17H35NO/c1-3-5-7-8-9-10-11-12-13-15-17(19)18-16-14-6-4-2/h3-16H2,1-2H3,(H,18,19)
INCHIAUX=YOWVGBBAXIJCDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435259
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435259
SCANS=3697
55.054500579833984	52705.2421875
57.03388977050781	24585.4140625
57.070308685302734	662285.625
58.06532669067383	15711.365234375
60.044586181640625	18389.810546875
67.05443572998047	41828.85546875
69.07011413574219	118535.0
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74.06024932861328	354224.15625
81.06980895996094	59017.76953125
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86.0599594116211	49441.921875
86.09650421142578	20293.28515625
88.07569885253906	1298592.125
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93.06974792480469	21921.26953125
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97.09568786621094	14770.8310546875
97.10110473632812	67594.171875
98.03052520751953	13760.5478515625
100.07549285888672	76332.25
102.0912857055664	755467.3125
107.08558654785156	16744.357421875
109.10106658935547	40576.24609375
111.0801010131836	26468.0390625
114.09130859375	30979.7890625
116.10693359375	216483.953125
123.88917541503906	15118.4833984375
130.1221466064453	84391.0546875
138.58030700683594	13925.9296875
141.43043518066406	17992.05078125
144.1383819580078	141705.3125
152.55946350097656	14362.6787109375
158.1539306640625	213348.46875
163.14892578125	18152.267578125
165.09474182128906	14571.1982421875
172.169189453125	103655.1796875
182.19041442871094	44173.99609375
186.1853485107422	32383.009765625
200.2006378173828	3472266.75
228.23147583007812	21875.71484375
270.2789306640625	4003081.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435260
PEPMASS=539.55033
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C12:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCCCCC)=O
INCHI=InChI=1S/C17H35NO/c1-3-5-7-8-9-10-11-12-13-15-17(19)18-16-14-6-4-2/h3-16H2,1-2H3,(H,18,19)
INCHIAUX=YOWVGBBAXIJCDK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435260
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435260
SCANS=3698
53.00272750854492	2138.8427734375
54.51061248779297	1740.7880859375
55.054622650146484	3492.794677734375
57.07025909423828	23073.34375
57.826168060302734	3119.111572265625
67.05445861816406	2408.896484375
71.08565521240234	22200.814453125
74.06031036376953	13642.11328125
83.08537292480469	4197.33642578125
85.10104370117188	4338.77001953125
88.07567596435547	51273.99609375
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95.08546447753906	4895.95556640625
100.07542419433594	3321.177490234375
102.09129333496094	32826.48828125
109.10107421875	3812.897216796875
116.1068344116211	9690.1220703125
130.12240600585938	3917.203857421875
144.13815307617188	9623.30859375
158.1538848876953	21859.990234375
172.16958618164062	7275.876953125
182.19027709960938	2846.320068359375
186.18374633789062	2100.839111328125
200.2006378173828	263221.6875
214.7574462890625	2024.5325927734375
259.02099609375	2200.012939453125
270.2789001464844	1140363.0
275.1340637207031	2101.32861328125
384.7799072265625	3607.578857421875
384.82012939453125	3162.340087890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435261
PEPMASS=316.211781
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)
INCHIAUX=VCRXMSMANOGRCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435261
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435261
SCANS=3386
51.542625427246094	3684.96923828125
53.00263977050781	7934.408203125
55.05470275878906	51790.453125
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98.06027221679688	5240.0888671875
98.09210205078125	4371.83642578125
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109.10110473632812	121853.75
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123.1170883178711	24214.755859375
126.25043487548828	4959.8681640625
133.06076049804688	12201.7880859375
134.0446319580078	866676.8125
136.52178955078125	5212.30517578125
183.17324829101562	5280.373046875
189.947021484375	5073.0224609375
200.20115661621094	25919.31640625
201.20477294921875	7317.3515625
243.59426879882812	4774.31201171875
290.0381164550781	5058.16357421875
294.3531188964844	5648.08544921875
303.66473388671875	4917.32080078125
311.91876220703125	4621.9736328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435262
PEPMASS=298.201172
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C12:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C16H29NO5/c1-2-3-4-5-6-7-8-9-10-11-14(18)17-13(16(21)22)12-15(19)20/h13H,2-12H2,1H3,(H,17,18)(H,19,20)(H,21,22)
INCHIAUX=VCRXMSMANOGRCM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435262
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435262
SCANS=3242
53.00271224975586	4223.5537109375
53.94172286987305	1272.7921142578125
55.054683685302734	26189.048828125
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99.18789672851562	1868.4913330078125
100.60530853271484	1572.2373046875
102.09124755859375	19639.7890625
107.0855712890625	1863.722900390625
109.10108947753906	62331.3203125
116.03408813476562	25768.76953125
116.1068115234375	6696.07080078125
122.3280258178711	1693.9754638671875
123.11653900146484	11723.2900390625
165.57493591308594	1757.55615234375
173.26675415039062	1726.305908203125
183.17431640625	2885.888671875
200.2006378173828	78427.2734375
212.01754760742188	1500.8505859375
231.29788208007812	1625.8013916015625
264.866943359375	1655.7574462890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435263
PEPMASS=315.263908
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-13-16(20)19-15(17(21)22)12-11-14-18/h15H,2-14,18H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=CIUCUWNXJBEPDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435263
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435263
SCANS=2515
55.054683685302734	140283.84375
57.07030487060547	1685686.25
67.05455780029297	272604.1875
68.0496597290039	70276.90625
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70.06535339355469	37842376.0
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80.04939270019531	15969.376953125
81.06991577148438	260683.203125
83.08558654785156	186586.765625
85.06465148925781	22392.953125
85.10115814208984	484295.875
87.09170532226562	52323.76171875
88.07560729980469	126838.2578125
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102.09124755859375	28107.6875
109.10098266601562	359058.6875
115.08645629882812	3528567.25
116.07044219970703	7884258.5
123.11651611328125	86058.3515625
133.09693908691406	604779.1875
182.1902313232422	21814.58984375
183.17408752441406	29087.046875
200.20074462890625	276327.8125
251.2481231689453	20209.724609375
252.23095703125	26821.416015625
280.47406005859375	14900.265625
298.237548828125	66368.4453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435264
PEPMASS=297.253483
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C12:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-13-16(20)19-15(17(21)22)12-11-14-18/h15H,2-14,18H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=CIUCUWNXJBEPDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435264
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435264
SCANS=3457
50.45121765136719	1195.6851806640625
51.837928771972656	1261.441162109375
55.01821517944336	2395.140380859375
55.05471420288086	10787.470703125
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55.86825180053711	1364.9654541015625
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67.05455017089844	10560.78515625
69.03379821777344	1640.625732421875
69.07012939453125	4778.4384765625
70.06536102294922	601725.5625
71.08574676513672	25333.3125
78.24671173095703	1679.393798828125
80.09642028808594	1476.826904296875
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89.1689224243164	1555.2353515625
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102.70865631103516	1511.747802734375
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115.08650207519531	930790.875
123.11639404296875	2919.59765625
126.126953125	1736.081298828125
182.19085693359375	12783.6650390625
200.20089721679688	2690.21533203125
223.00143432617188	2432.742919921875
251.2490234375	4354.91845703125
283.02984619140625	4448.5
299.0626525878906	2668.371337890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435265
PEPMASS=337.245788
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C12:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C17H34N2O3/c1-2-3-4-5-6-7-8-9-10-13-16(20)19-15(17(21)22)12-11-14-18/h15H,2-14,18H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=CIUCUWNXJBEPDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435265
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435265
SCANS=2529
52.59526443481445	1247.273681640625
70.06536102294922	3442.047119140625
72.0561752319336	1214.967041015625
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140.58677673339844	1376.457275390625
168.66128540039062	1726.440673828125
229.8371124267578	1682.573974609375
292.2245178222656	120359.6796875
337.2458801269531	5142.9267578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435266
PEPMASS=387.263859
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C23H34N2O3/c1-2-3-4-5-6-7-8-9-10-15-22(26)25-21(23(27)28)16-18-17-24-20-14-12-11-13-19(18)20/h11-14,17,21,24H,2-10,15-16H2,1H3,(H,25,26)(H,27,28)
INCHIAUX=MTYLJFSVEPZMIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435266
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435266
SCANS=3569
50.46855163574219	53124.859375
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240.19444274902344	62628.30859375
251.20559692382812	88111.71875
301.1801452636719	52822.625
323.2438659667969	65305.2265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435267
PEPMASS=409.245478
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C12:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C23H34N2O3/c1-2-3-4-5-6-7-8-9-10-15-22(26)25-21(23(27)28)16-18-17-24-20-14-12-11-13-19(18)20/h11-14,17,21,24H,2-10,15-16H2,1H3,(H,25,26)(H,27,28)
INCHIAUX=MTYLJFSVEPZMIY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435267
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435267
SCANS=3571
50.97565460205078	2172.69775390625
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227.0789337158203	70200.625
255.17616271972656	3609.490234375
323.24896240234375	3976.9736328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435268
PEPMASS=320.219635
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=PABA-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NC1=CC=C(C(O)=O)C=C1)=O
INCHI=InChI=1S/C19H29NO3/c1-2-3-4-5-6-7-8-9-10-11-18(21)20-17-14-12-16(13-15-17)19(22)23/h12-15H,2-11H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=YMAAMSKAPGRCCN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435268
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435268
SCANS=3559
50.01356506347656	23390.744140625
50.015472412109375	46583.046875
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55.054622650146484	972953.25
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138.09103393554688	3751279.25
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226.2163848876953	556693.9375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435270
PEPMASS=286.237637
CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435270
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435270
SCANS=3460
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287.814697265625	290254.96875
294.9579772949219	278620.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435271
PEPMASS=593.44964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
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PI=Dorrestein
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INCHIAUX=BIXOTZHITGYMGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435271
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435271
SCANS=3463
90.0344009399414	5935.9404296875
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250.71771240234375	6171.11328125
308.2192687988281	787690.875
568.8314819335938	6595.77880859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435273
PEPMASS=571.467593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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INCHIAUX=BIXOTZHITGYMGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435273
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435273
SCANS=3468
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548.5311279296875	3997.839111328125
553.2559204101562	3477.202392578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435274
PEPMASS=324.192768
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
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NAME=GABA-C12:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=BIXOTZHITGYMGF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435274
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435274
SCANS=3464
55.05469512939453	2417.85986328125
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327.9725036621094	1624.426513671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435275
PEPMASS=294.253993
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=QMLZHSSGDGEBID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435275
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435275
SCANS=2496
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435276
PEPMASS=609.482273
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHI=InChI=1S/C17H31N3O/c1-2-3-4-5-6-7-8-9-10-11-17(21)20-13-12-16-18-14-15-19-16/h14-15H,2-13H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=QMLZHSSGDGEBID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435276
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435276
SCANS=2494
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445.1182556152344	4528.9404296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435277
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CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
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INCHIAUX=QMLZHSSGDGEBID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435277
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435277
SCANS=2524
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299.24041748046875	12420.8095703125
316.2354736328125	35296.984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435278
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CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
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INCHIAUX=QMLZHSSGDGEBID-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435278
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435278
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294.2538146972656	626731.8125
313.8918762207031	3306.132568359375
604.4899291992188	3475.583740234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435279
PEPMASS=328.332614
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C12:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=LYYJCIBMRJJNCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435279
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435279
SCANS=1616
55.05227279663086	28798.76953125
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310.3221435546875	54746.05078125
311.3052978515625	5387059.0
328.3318176269531	1240987.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435280
PEPMASS=350.31372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A9_54_C12_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C12:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C19H41N3O/c1-2-3-4-5-6-7-8-9-10-14-19(23)22-18-12-11-16-21-17-13-15-20/h21H,2-18,20H2,1H3,(H,22,23)
INCHIAUX=LYYJCIBMRJJNCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435280
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435280
SCANS=1617
50.26787185668945	1182.436279296875
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346.1492004394531	1537.173095703125
350.3140563964844	38608.1953125
353.2315673828125	1473.1256103515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435281
PEPMASS=371.301519
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=SIJDMRBTZJBUEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435281
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435281
SCANS=2935
51.523189544677734	19443.9921875
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312.2529602050781	1482540.25
354.275146484375	167496.171875
371.3028259277344	193400.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435282
PEPMASS=393.283079
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C13:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=SIJDMRBTZJBUEV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435282
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435282
SCANS=2925
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334.23480224609375	3075.14208984375
375.2744445800781	1895.923828125
376.255615234375	4501.49462890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435283
PEPMASS=329.243261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(C(O)=O)CC(N)=O)=O
INCHI=InChI=1S/C17H32N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)19-14(17(22)23)13-15(18)20/h14H,2-13H2,1H3,(H2,18,20)(H,19,21)(H,22,23)
INCHIAUX=XKHQPIQKOLWXEC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435283
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435283
SCANS=3398
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214.2162628173828	792357.6875
231.72113037109375	21117.169921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435284
PEPMASS=372.285659
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
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INCHIAUX=JHJJTNMLLKWTAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435284
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435284
SCANS=3384
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312.25299072265625	80692.5703125
344.7013244628906	85143.234375
355.5777587890625	54797.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435285
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CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C13:0 [M+Na]+
PI=Dorrestein
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INCHIAUX=JHJJTNMLLKWTAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435285
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435285
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377.2401428222656	18105.466796875
394.2673034667969	12478.05859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435286
PEPMASS=343.258912
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
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INCHIAUX=OAECALAAKLYMNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435286
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435286
SCANS=3397
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435287
PEPMASS=365.240662
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INCHIAUX=OAECALAAKLYMNN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435287
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435287
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365.2445068359375	2781.324462890625
379.1322326660156	2152.4658203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435288
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
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INCHIAUX=BTHNNPTZHGZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435288
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435288
SCANS=3486
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435289
PEPMASS=254.21152
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
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INCHIAUX=BTHNNPTZHGZNAO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435289
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435289
SCANS=3350
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435290
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
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NAME=Met-C13:0 [M+H]+
PI=Dorrestein
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INCHIAUX=LQFAJCUQIUDFKH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435290
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435290
SCANS=3575
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328.7585754394531	5933.05078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435291
PEPMASS=322.20442
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
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INCHIAUX=BPLRDEGHOVDHAT-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435291
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435291
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435292
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INCHIAUX=KPMMOGGIEBVKRU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435292
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435292
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383.2669372558594	71791.234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435293
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INCHIAUX=HIKFGRKAQMNVSZ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435293
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435293
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435294
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435295
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PUBMED=N/A
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269.2408752441406	1793.3076171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435296
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435296
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331.2875671386719	2009.2886962890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435297
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435297
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435297
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END IONS

BEGIN IONS
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INCHIAUX=UQYOBCOKZLYGIK-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435298
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END IONS

BEGIN IONS
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INCHIAUX=UQYOBCOKZLYGIK-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435299
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END IONS

BEGIN IONS
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CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C13:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C19H33N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)22-16(19(24)25)15-17-20-13-14-21-17/h13-14,16H,2-12,15H2,1H3,(H,20,21)(H,22,23)(H,24,25)
INCHIAUX=UQYOBCOKZLYGIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435300
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435300
SCANS=2775
67.09222412109375	1369.4296875
81.01681518554688	1441.8817138671875
83.06027221679688	2913.587890625
93.0447006225586	2470.71826171875
96.00565338134766	2288.155029296875
105.04248046875	3180.413818359375
110.07118225097656	102443.8359375
114.2502670288086	1569.4493408203125
117.04209899902344	6501.58837890625
132.0530242919922	71496.8203125
133.03704833984375	96553.0859375
134.06875610351562	4483.294921875
152.75686645507812	1763.660400390625
160.0479736328125	72810.125
173.6713104248047	1694.6195068359375
177.03662109375	1624.90673828125
177.4560546875	1784.39013671875
178.0585174560547	346205.40625
223.62893676757812	1946.8935546875
244.90087890625	1817.3604736328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435301
PEPMASS=703.511725
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C13:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C19H33N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)22-16(19(24)25)15-17-20-13-14-21-17/h13-14,16H,2-12,15H2,1H3,(H,20,21)(H,22,23)(H,24,25)
INCHIAUX=UQYOBCOKZLYGIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435301
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435301
SCANS=2783
53.592098236083984	1689.4102783203125
57.07024383544922	8671.5712890625
63.03901672363281	2258.197021484375
71.08557891845703	3893.845703125
73.7643814086914	2413.258544921875
82.05259704589844	3595.9951171875
83.06021118164062	11182.880859375
89.96489715576172	2119.516845703125
93.04463195800781	6107.25732421875
93.4602279663086	2250.599853515625
95.06036376953125	22522.90234375
95.08528900146484	4977.24072265625
98.2618637084961	2474.845947265625
99.36595916748047	2836.48779296875
110.07118225097656	588914.1875
113.13572692871094	2399.27783203125
121.4689712524414	2235.0205078125
122.21668243408203	2198.4697265625
141.66497802734375	2145.93115234375
142.5408172607422	2293.2392578125
150.4085693359375	2587.724853515625
156.07664489746094	300410.78125
211.62930297851562	2217.51953125
250.14488220214844	2482.283447265625
306.2542724609375	4456.30712890625
404.4336853027344	2729.14599609375
443.0718078613281	2507.942138671875
514.8595581054688	2562.339111328125
517.8204956054688	2599.45751953125
603.739990234375	2871.1962890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435302
PEPMASS=390.215828
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C13:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C19H33N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)22-16(19(24)25)15-17-20-13-14-21-17/h13-14,16H,2-12,15H2,1H3,(H,20,21)(H,22,23)(H,24,25)
INCHIAUX=UQYOBCOKZLYGIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435302
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435302
SCANS=2777
62.860496520996094	1499.7906494140625
72.2982406616211	1358.4423828125
128.09266662597656	1903.2601318359375
129.38758850097656	1564.6484375
198.47853088378906	1593.0079345703125
270.1748352050781	2436.334228515625
314.2005310058594	3150.833740234375
335.201171875	4587.947265625
387.75048828125	1729.1531982421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435303
PEPMASS=328.284495
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C19H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17(19(22)23)15-16(2)3/h16-17H,4-15H2,1-3H3,(H,20,21)(H,22,23)
INCHIAUX=BQWAGQLJOBFYJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435303
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435303
SCANS=3612
53.88460922241211	41679.16015625
55.05467987060547	600775.5625
57.070308685302734	5294534.5
60.52244567871094	57469.91015625
60.52521896362305	61144.66015625
67.05452728271484	1041150.5
69.0700912475586	634278.125
71.08575439453125	3555687.75
72.08094787597656	56505.40234375
81.06993865966797	1358362.75
83.08564758300781	392982.96875
85.10124206542969	1287739.625
86.09644317626953	58291156.0
95.08544921875	2239822.0
97.10120391845703	434642.84375
101.25956726074219	56882.93359375
106.45747375488281	52625.73828125
109.10107421875	844314.5
122.0887222290039	50470.33984375
123.11663055419922	242392.484375
129.66847229003906	60227.375
132.10177612304688	8434907.0
144.08026123046875	83067.421875
145.0846405029297	99571.65625
328.45745849609375	56490.703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435304
PEPMASS=310.275476
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C13:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C19H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17(19(22)23)15-16(2)3/h16-17H,4-15H2,1-3H3,(H,20,21)(H,22,23)
INCHIAUX=BQWAGQLJOBFYJG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435304
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435304
SCANS=2969
54.0344352722168	5795.3154296875
54.311485290527344	3743.14599609375
55.05463409423828	13578.8046875
56.05795669555664	7252.42919921875
57.06758499145508	10760.2734375
57.070308685302734	162529.234375
58.073665618896484	62300.21875
59.077030181884766	9191.6630859375
61.9284782409668	4039.317626953125
67.04178619384766	10913.1787109375
67.05442810058594	19254.89453125
67.29010772705078	4634.65185546875
67.61396789550781	4506.02783203125
68.04978942871094	196367.796875
68.05770111083984	13143.125
69.04705810546875	10040.8095703125
69.05310821533203	78031.796875
69.0700912475586	10392.708984375
70.05650329589844	11129.474609375
71.00936126708984	4856.81689453125
71.08221435546875	8300.5390625
71.08575439453125	84906.6640625
72.08914184570312	53445.18359375
73.09228515625	7257.72705078125
81.07012176513672	13064.138671875
82.07328033447266	10547.6884765625
82.43724822998047	6818.86865234375
83.06043243408203	266093.0625
83.0853500366211	5077.54833984375
84.0576171875	20662.130859375
84.06375122070312	120251.5390625
84.0888671875	5667.9423828125
85.06652069091797	8432.3720703125
85.10115051269531	32010.10546875
86.10464477539062	34252.1171875
88.64254760742188	4938.10498046875
93.30973052978516	5137.30908203125
95.060302734375	6390602.0
96.0573959350586	543448.4375
96.06346893310547	4185564.25
97.06065368652344	211255.65625
97.06700134277344	608436.4375
97.09223937988281	8099.63623046875
98.10441589355469	8508.6142578125
109.10063934326172	6433.4423828125
110.07066345214844	6772.1181640625
110.82466888427734	6491.69091796875
112.08680725097656	3655301.0
113.08355712890625	388310.96875
113.09024047851562	2380641.25
114.08686828613281	138908.875
114.0936508178711	344629.03125
119.37215423583984	4849.51611328125
213.62855529785156	4734.1240234375
216.22335815429688	7056.662109375
217.4785614013672	4744.962890625
310.27545166015625	50267.68359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435305
PEPMASS=343.295554
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-15-18(22)21-17(19(23)24)14-12-13-16-20/h17H,2-16,20H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=OBBLHSHMSOXQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435305
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435305
SCANS=3164
54.97683334350586	15892.2294921875
55.05467987060547	179248.984375
56.0499153137207	555292.1875
57.07030487060547	1443183.125
58.777854919433594	20957.744140625
65.7695083618164	19038.2265625
67.05449676513672	346268.4375
69.07010650634766	151311.78125
70.06533813476562	94889.671875
71.08576202392578	943339.375
78.6199951171875	18913.076171875
81.06993103027344	345584.5
82.06501770019531	20337.1796875
83.08567810058594	109693.4765625
84.08080291748047	51644108.0
85.06474304199219	95307.2265625
85.09600067138672	29811.404296875
85.1011734008789	420798.71875
94.06471252441406	20335.0546875
95.08544158935547	708043.125
97.10115051269531	161823.53125
101.10728454589844	79172.6484375
102.09138488769531	125394.609375
109.10099029541016	272439.375
111.09136962890625	47516.0625
112.0755615234375	296521.21875
123.1171646118164	88163.7109375
129.10205078125	776828.8125
130.0861053466797	6909332.0
147.11260986328125	1052453.375
197.1895751953125	26604.294921875
212.5742645263672	22561.046875
214.2156524658203	25560.0859375
230.36875915527344	19466.384765625
250.251708984375	31397.595703125
291.8825988769531	17737.16796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435306
PEPMASS=707.565097
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C13:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-15-18(22)21-17(19(23)24)14-12-13-16-20/h17H,2-16,20H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=OBBLHSHMSOXQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435306
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435306
SCANS=3174
53.24797439575195	2010.3145751953125
54.30158233642578	2179.355224609375
58.79660415649414	2049.34130859375
60.131656646728516	1936.2791748046875
79.52483367919922	2390.064453125
84.08061218261719	2181.440673828125
94.31055450439453	2172.263916015625
148.8589324951172	2223.435791015625
160.0235137939453	2121.462890625
198.89512634277344	2233.4443359375
250.212158203125	2559.140380859375
268.10943603515625	2283.607421875
304.2627258300781	3837.971923828125
320.2558288574219	176009.3125
348.2510681152344	6102.02490234375
365.2772216796875	25237.830078125
379.8111572265625	3189.593505859375
483.7535095214844	2774.492919921875
570.8429565429688	2966.339111328125
673.1552734375	3024.165283203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435307
PEPMASS=365.277914
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C13:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-15-18(22)21-17(19(23)24)14-12-13-16-20/h17H,2-16,20H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=OBBLHSHMSOXQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435307
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435307
SCANS=3196
57.070255279541016	5664.95751953125
60.712974548339844	1216.53076171875
65.10265350341797	1299.16015625
66.65752410888672	1268.7919921875
67.05440521240234	1859.556396484375
71.08583068847656	4120.01025390625
77.58507537841797	1454.6463623046875
81.0699234008789	2674.80078125
82.06513214111328	10832.50390625
87.39716339111328	1791.0174560546875
95.08564758300781	2217.64501953125
106.06488037109375	3013.263916015625
107.04898071289062	6473.58837890625
109.10088348388672	1511.6103515625
124.07554626464844	3937.7646484375
134.05982971191406	7890.57958984375
135.04385375976562	11000.048828125
151.0862274169922	1876.9652099609375
152.07054138183594	263235.15625
169.09713745117188	5013.015625
169.4307861328125	1619.212646484375
193.5897216796875	1658.25830078125
275.8471374511719	1650.4652099609375
307.2181701660156	1540.7171630859375
320.2557373046875	27443.26171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435308
PEPMASS=307.272858
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C13:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-15-18(22)21-17(19(23)24)14-12-13-16-20/h17H,2-16,20H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=OBBLHSHMSOXQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435308
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435308
SCANS=2957
57.070220947265625	2771.735595703125
59.99050521850586	1347.53271484375
68.04973602294922	6212.24072265625
71.08580780029297	2677.251953125
83.06039428710938	5303.404296875
86.47871398925781	1593.6180419921875
90.97699737548828	2099.055419921875
95.06028747558594	193715.28125
112.0867919921875	115306.640625
187.29205322265625	1460.22509765625
234.3955078125	1655.652587890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435309
PEPMASS=685.583542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C13:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=OBBLHSHMSOXQJZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435309
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435309
SCANS=3173
55.054874420166016	2863.028564453125
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109.10111236572266	3026.914794921875
112.07559204101562	3629.31689453125
129.1019744873047	25061.388671875
130.08615112304688	155650.1875
142.7407989501953	2197.5556640625
143.41299438476562	2527.0419921875
147.11257934570312	47507.36328125
160.10806274414062	2297.109130859375
280.2633972167969	9415.333984375
305.849365234375	2505.44384765625
343.2977600097656	3336.389892578125
411.8187255859375	2986.8271484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435310
PEPMASS=329.279581
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(21)20-16(18(22)23)13-12-15-19/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=IMHWSQSDHNPXMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435310
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435310
SCANS=3000
55.04147720336914	15332.966796875
55.05474853515625	156672.765625
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102.09139251708984	27572.423828125
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123.11685180664062	110529.9765625
133.09698486328125	654153.625
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143.40206909179688	24693.765625
196.20545959472656	39044.37890625
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208.72914123535156	22927.427734375
214.21612548828125	307676.375
238.2515106201172	26263.078125
265.2626037597656	41092.515625
312.25360107421875	96562.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435311
PEPMASS=351.261669
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C13:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C18H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(21)20-16(18(22)23)13-12-15-19/h16H,2-15,19H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=IMHWSQSDHNPXMK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435311
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435311
SCANS=3007
54.7767448425293	1272.13037109375
61.13115310668945	1345.72705078125
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107.95987701416016	1380.9039306640625
138.0525360107422	12804.0654296875
197.14337158203125	1555.2916259765625
238.26718139648438	1359.366943359375
306.240234375	115024.203125
351.2613525390625	5043.85302734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435312
PEPMASS=362.268808
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-8-9-10-14-17-21(24)23-20(22(25)26)18-19-15-12-11-13-16-19/h11-13,15-16,20H,2-10,14,17-18H2,1H3,(H,23,24)(H,25,26)
INCHIAUX=WWXLVVUDOJQBTP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435312
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435312
SCANS=3610
51.0234375	56343.18359375
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91.0541763305664	193058.703125
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103.05402374267578	2113615.25
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148.07606506347656	187231.34375
149.0595245361328	1339781.0
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149.07823181152344	56866.8828125
166.08607482910156	5922786.5
228.22784423828125	48479.796875
362.861572265625	59954.6171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435313
PEPMASS=302.232407
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)17-14(13-18)16(20)21/h14,18H,2-13H2,1H3,(H,17,19)(H,20,21)
INCHIAUX=VDYKLEMCNVEQKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435313
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435313
SCANS=3438
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238.21630859375	38787.984375
244.98500061035156	7687.55859375
284.2221374511719	23236.29296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435314
PEPMASS=284.221905
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C13:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C16H31NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)17-14(13-18)16(20)21/h14,18H,2-13H2,1H3,(H,17,19)(H,20,21)
INCHIAUX=VDYKLEMCNVEQKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435314
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435314
SCANS=3408
53.00270462036133	2289.779296875
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56.04991912841797	6203.517578125
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132.99581909179688	4077.6044921875
147.11668395996094	4177.93603515625
149.13253784179688	49368.01953125
162.75115966796875	3099.12646484375
176.98558044433594	5165.08642578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435315
PEPMASS=316.248227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22)
INCHIAUX=ACUZWVDYHLEMMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435315
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435315
SCANS=3466
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118.23038482666016	35581.28125
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137.13238525390625	101651.4921875
149.5396728515625	35801.48828125
182.37115478515625	43252.91796875
224.2362823486328	119115.4921875
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252.23170471191406	439176.65625
254.21194458007812	40754.6328125
298.23687744140625	140913.859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435316
PEPMASS=298.23764
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C13:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C17H33NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h14,16,19H,3-13H2,1-2H3,(H,18,20)(H,21,22)
INCHIAUX=ACUZWVDYHLEMMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435316
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435316
SCANS=3456
53.03900146484375	6879.53076171875
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276.95721435546875	7072.08984375
298.2373962402344	7136.291015625
314.9441833496094	7072.9296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435317
PEPMASS=338.229908
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
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INCHIAUX=ACUZWVDYHLEMMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435317
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435317
SCANS=3439
57.07032775878906	10516.5
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214.2158966064453	1503.5489501953125
338.12774658203125	3898.008544921875
338.2831726074219	3058.128662109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435318
PEPMASS=280.229011
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
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INCHIAUX=ACUZWVDYHLEMMG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435318
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435318
SCANS=1583
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294.3310852050781	1658.6937255859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435319
PEPMASS=378.263639
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=KFLWUIVNVZPCEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435319
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435319
SCANS=3498
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186.4792022705078	58885.0625
200.56478881835938	57324.74609375
305.41119384765625	49324.31640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435320
PEPMASS=342.239349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C13:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C22H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-21(25)23-20(22(26)27)17-18-13-15-19(24)16-14-18/h13-16,20,24H,2-12,17H2,1H3,(H,23,25)(H,26,27)
INCHIAUX=KFLWUIVNVZPCEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435320
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435320
SCANS=2158
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325.3211669921875	136218.390625
342.3475036621094	28072.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435321
PEPMASS=334.234959
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
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INCHIAUX=KYGVHOOVFOWCPU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435321
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435321
SCANS=3572
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334.2347412109375	5242.650390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435323
PEPMASS=357.289957
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INCHIAUX=LNHZLMYNAZPRES-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435323
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435323
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182.09605407714844	31572.748046875
186.0917510986328	34234.65234375
200.1060791015625	39236.66015625
214.21664428710938	289287.03125
240.23150634765625	121769.2890625
322.2532958984375	19646.37109375
336.3793640136719	17210.978515625
340.2633361816406	222178.96875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435324
PEPMASS=379.271568
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C13:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C23H36N2O/c1-2-3-4-5-6-7-8-9-10-11-16-23(26)24-18-17-20-19-25-22-15-13-12-14-21(20)22/h12-15,19,25H,2-11,16-18H2,1H3,(H,24,26)
INCHIAUX=LNHZLMYNAZPRES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435324
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435324
SCANS=3689
53.02913284301758	1195.6011962890625
64.78783416748047	1350.5572509765625
84.08086395263672	4758.96630859375
92.96365356445312	1400.961181640625
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100.07526397705078	1974.8656005859375
108.44226837158203	1496.39013671875
142.70896911621094	1775.0762939453125
155.6218719482422	1508.5875244140625
167.06143188476562	1524.25927734375
291.84576416015625	1762.143310546875
384.632080078125	1781.3663330078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435325
PEPMASS=713.572672
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C13:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C23H36N2O/c1-2-3-4-5-6-7-8-9-10-11-16-23(26)24-18-17-20-19-25-22-15-13-12-14-21(20)22/h12-15,19,25H,2-11,16-18H2,1H3,(H,24,26)
INCHIAUX=LNHZLMYNAZPRES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435325
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435325
SCANS=3655
50.01554870605469	2704.94140625
51.023258209228516	2969.293701171875
55.01821517944336	7223.388671875
55.054656982421875	21439.609375
57.070316314697266	121401.46875
57.073143005371094	7069.31005859375
60.11349105834961	3315.736328125
64.0312728881836	3724.474609375
67.05443572998047	24135.0
67.48481750488281	3143.124267578125
69.07015991210938	27821.2421875
71.08574676513672	91532.65625
77.03874969482422	6978.14111328125
79.05448150634766	4738.96435546875
81.06995391845703	35741.8046875
83.0854721069336	18499.689453125
85.10118865966797	48764.9921875
88.07567596435547	7790.572265625
89.03880310058594	4012.19873046875
91.05421447753906	5281.19091796875
93.23345184326172	3802.619140625
95.0854263305664	69844.34375
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102.09127044677734	9326.48046875
109.10140991210938	35499.640625
115.05406951904297	15404.837890625
117.05677795410156	14212.8486328125
117.06991577148438	65639.0078125
118.06472778320312	22545.681640625
123.11661529541016	11468.9013671875
130.06393432617188	5597.25146484375
132.08059692382812	70141.03125
133.88064575195312	4075.0859375
143.07315063476562	39846.1171875
144.08062744140625	11580517.0
145.06439208984375	11579.59765625
146.0959014892578	7842.1826171875
155.06028747558594	8638.7431640625
158.09561157226562	7533.326171875
159.09153747558594	6601.82568359375
161.1071319580078	104491.8671875
172.07582092285156	64240.9296875
182.0961456298828	8431.9580078125
186.0912628173828	7746.1162109375
200.1070098876953	11842.447265625
207.93682861328125	3563.609619140625
210.89492797851562	4037.285400390625
214.21630859375	117975.5625
240.23199462890625	43811.73046875
278.72418212890625	3878.04443359375
312.26739501953125	4360.736328125
322.25469970703125	4625.9326171875
328.2642822265625	6151.662109375
340.2633361816406	223521.984375
540.0455932617188	4572.55029296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435326
PEPMASS=300.253388
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-13-16(19)18-15-12-14-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=LTYGDTCYYYDRFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435326
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435326
SCANS=3504
55.05463790893555	3243436.25
57.07029724121094	32629464.0
60.50608444213867	218329.125
62.65688705444336	187437.90625
67.0544662475586	6477888.0
68.04989624023438	1223824.625
69.0299301147461	550750.9375
69.03372192382812	10575753.0
69.070068359375	3490462.75
71.08573913574219	21255478.0
72.35157775878906	228847.453125
79.05464172363281	330440.3125
81.06993865966797	7456294.5
83.08550262451172	2104177.0
85.06487274169922	599379.25
85.1012191772461	8804327.0
86.06004333496094	312125568.0
87.04401397705078	62667436.0
93.06993103027344	249044.859375
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98.64765167236328	256225.3125
104.07046508789062	47285032.0
109.10108184814453	4905305.5
123.11662292480469	1703672.125
129.36927795410156	228373.546875
135.06204223632812	222301.25
154.36045837402344	219762.1875
182.57418823242188	214178.171875
249.3998565673828	223310.234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435327
PEPMASS=322.234923
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C13:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-13-16(19)18-15-12-14-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=LTYGDTCYYYDRFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435327
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435327
SCANS=3515
54.37416076660156	9336.0498046875
57.0703125	26743.306640625
69.17692565917969	10404.533203125
71.08583068847656	19145.09375
91.73731231689453	11271.755859375
92.87353515625	11230.3837890625
95.2732925415039	10793.484375
101.04199981689453	12587.4375
112.9756088256836	12974.21875
119.69208526611328	11550.7744140625
126.0218734741211	124971.8984375
126.05520629882812	14336.8994140625
130.05316162109375	10323.48828125
176.76699829101562	11567.8203125
322.2340393066406	43540.140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435328
PEPMASS=308.269741
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C18H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)21-14-13-17-19-15-16-20-17/h15-16H,2-14H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=PEMZMIJFDIKPRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435328
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435328
SCANS=2959
51.08205795288086	192262.484375
52.72365951538086	233951.21875
54.03413391113281	244167.3125
55.05475997924805	649421.0625
55.062015533447266	198754.734375
57.07029724121094	9641286.0
63.653839111328125	253024.796875
67.04185485839844	603434.125
67.05461883544922	1302574.25
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68.04976654052734	11991481.0
69.07023620605469	505317.90625
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71.08575439453125	6318151.5
71.08954620361328	465206.53125
81.06997680664062	1758358.375
81.63966369628906	727526.1875
83.06043243408203	16598173.0
83.08573913574219	535454.1875
85.10118865966797	2984788.5
95.06028747558594	504834720.0
97.10086822509766	733894.5625
109.10137939453125	1220878.375
110.0705795288086	308262.59375
112.08678436279297	304921888.0
200.9107208251953	263405.15625
214.21572875976562	729552.3125
290.258544921875	669441.0625
308.2692565917969	2369009.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435329
PEPMASS=637.513294
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C13:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C18H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)21-14-13-17-19-15-16-20-17/h15-16H,2-14H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=PEMZMIJFDIKPRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435329
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435329
SCANS=2964
51.174583435058594	1899.82763671875
51.916725158691406	1941.4940185546875
57.23710632324219	1909.8856201171875
68.26367950439453	2272.63671875
68.97113800048828	2058.303955078125
70.46790313720703	1985.259765625
84.48786163330078	2623.425537109375
85.37581634521484	2086.96337890625
85.7979736328125	2343.74951171875
90.41973114013672	2108.994873046875
121.21053314208984	2374.883056640625
134.0689697265625	5558.45849609375
137.3578338623047	2365.42041015625
162.7202911376953	2269.8017578125
167.41981506347656	2819.162841796875
169.00502014160156	2234.1552734375
330.2514953613281	2117342.75
544.4382934570312	2979.333740234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435330
PEPMASS=330.25235
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C13:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C18H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)21-14-13-17-19-15-16-20-17/h15-16H,2-14H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=PEMZMIJFDIKPRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435330
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435330
SCANS=3003
51.042110443115234	3789.714599609375
55.054683685302734	23782.603515625
56.05812072753906	7628.0
57.07030487060547	246916.53125
58.07365798950195	67838.09375
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69.08435821533203	7252.55078125
70.06536865234375	6844885.5
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72.05284118652344	5630.3916015625
72.08901977539062	60001.20703125
74.02391815185547	7265.1533203125
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86.10452270507812	37814.50390625
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96.08875274658203	56694.484375
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98.1044692993164	10751.572265625
98.98396301269531	6302.54052734375
99.04396057128906	5967.7841796875
99.06301879882812	18897.314453125
102.09086608886719	4862.35595703125
109.10107421875	43413.25
110.10468292236328	27450.6953125
115.08649444580078	598336.75
115.47842407226562	3580.6396484375
116.07051849365234	1394992.125
116.08963012695312	241154.828125
117.06755065917969	28533.35546875
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133.0970458984375	97321.125
134.10057067871094	30145.728515625
197.2115478515625	3818.111083984375
204.35763549804688	3810.390625
214.21620178222656	17366.451171875
215.21949768066406	36196.21484375
266.2674560546875	5624.294921875
267.2519226074219	5598.63671875
313.2556457519531	13949.3134765625
330.2504577636719	46202.47265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435331
PEPMASS=615.531868
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C13:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C18H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)21-14-13-17-19-15-16-20-17/h15-16H,2-14H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=PEMZMIJFDIKPRK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435331
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435331
SCANS=2965
53.5262565612793	2662.313720703125
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109.10099792480469	13596.85546875
110.07133483886719	8885.2421875
112.08676147460938	6736625.0
112.86459350585938	3946.23486328125
123.1167984008789	7276.73291015625
214.21597290039062	11615.0927734375
274.60711669921875	3717.00634765625
289.6548156738281	3942.2099609375
290.2588195800781	81812.0
308.2693176269531	659822.0625
330.2501220703125	3890.958740234375
458.37359619140625	4305.6025390625
621.7340087890625	3670.55615234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435332
PEPMASS=285.289839
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCCCN)=O
INCHI=InChI=1S/C17H36N2O/c1-2-3-4-5-6-7-8-9-10-11-14-17(20)19-16-13-12-15-18/h2-16,18H2,1H3,(H,19,20)
INCHIAUX=VSESPLCOPHMKCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435332
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435332
SCANS=2941
54.95554733276367	20537.568359375
55.0520133972168	46005.2734375
55.05467987060547	705670.0625
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97.10111999511719	1518385.625
99.08071899414062	31955.13671875
99.11674499511719	95200.6796875
102.09123229980469	141729.84375
109.10108947753906	2294187.0
111.11668395996094	255283.4375
113.13223266601562	45187.28125
116.10668182373047	46412.48046875
121.11693572998047	20791.923828125
123.11663055419922	1295428.0
128.31536865234375	22296.65625
135.66363525390625	22355.26171875
137.13223266601562	261965.015625
142.12246704101562	39892.1640625
171.66217041015625	22647.193359375
172.6927490234375	20998.849609375
179.17910766601562	286503.09375
197.189697265625	2750699.5
200.1336669921875	23529.83984375
214.21630859375	2028984.25
226.21751403808594	50357.72265625
251.07077026367188	27398.240234375
264.6938781738281	27860.392578125
268.2632751464844	9767044.0
279.53717041015625	22766.783203125
285.2889099121094	86975.2109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435333
PEPMASS=591.554443
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C13:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCCCN)=O
INCHI=InChI=1S/C17H36N2O/c1-2-3-4-5-6-7-8-9-10-11-14-17(20)19-16-13-12-15-18/h2-16,18H2,1H3,(H,19,20)
INCHIAUX=VSESPLCOPHMKCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435333
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435333
SCANS=2939
54.46437072753906	1484.109619140625
80.04684448242188	1698.700927734375
83.88926696777344	1808.5986328125
88.90545654296875	2141.0390625
95.20426177978516	1961.069580078125
307.27191162109375	108380.1953125
388.2253723144531	3305.0205078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435335
PEPMASS=569.572253
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C13:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCCCN)=O
INCHI=InChI=1S/C17H36N2O/c1-2-3-4-5-6-7-8-9-10-11-14-17(20)19-16-13-12-15-18/h2-16,18H2,1H3,(H,19,20)
INCHIAUX=VSESPLCOPHMKCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435335
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435335
SCANS=2938
50.121559143066406	2359.209716796875
55.05466842651367	13431.8876953125
57.00626754760742	1805.037841796875
57.0703239440918	84149.296875
61.92332077026367	2401.36474609375
62.554874420166016	2748.552490234375
65.31085968017578	1877.2711181640625
69.07028198242188	11743.4521484375
70.09349060058594	2043.8199462890625
71.08578491210938	74983.484375
72.08102416992188	1084428.875
79.06912231445312	2354.037353515625
81.06242370605469	2020.4564208984375
81.0699691772461	45957.01953125
83.08565521240234	26816.44921875
85.10118865966797	42198.89453125
88.0759048461914	3095.49853515625
89.1072769165039	47731.90234375
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97.10116577148438	45639.17578125
99.11692810058594	3518.3095703125
109.10112762451172	58038.7265625
111.11669158935547	5880.62890625
113.13300323486328	2788.205322265625
123.11664581298828	47058.734375
123.1248779296875	4137.6630859375
124.96014404296875	2473.582763671875
126.09117126464844	3113.6162109375
137.13233947753906	8400.7177734375
145.21348571777344	2345.720458984375
179.1787109375	11460.1416015625
197.18972778320312	158208.5
214.21646118164062	54838.328125
226.21580505371094	4532.095703125
233.94212341308594	3955.972412109375
268.2633361816406	1221734.5
285.2897033691406	93128.421875
310.72088623046875	11257.443359375
342.1827697753906	2639.6279296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435336
PEPMASS=342.348245
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-15-20(24)23-19-13-12-17-22-18-14-16-21/h22H,2-19,21H2,1H3,(H,23,24)
INCHIAUX=XMXPJXYJVGPOMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435336
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435336
SCANS=2009
50.816200256347656	12396.6181640625
55.043373107910156	15658.5478515625
55.0546989440918	243991.34375
57.06614303588867	23674.650390625
57.07029724121094	1470469.625
58.06554412841797	4312125.5
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70.06818389892578	12447.2578125
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72.08098602294922	7712955.5
74.09709167480469	21657.515625
75.09187316894531	364514.34375
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83.0855712890625	400914.71875
84.08080291748047	6873007.5
85.0648193359375	24999.751953125
85.1011734008789	738347.1875
88.07584381103516	35535.81640625
88.37944793701172	14410.35546875
89.10730743408203	70375.0390625
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101.10717010498047	134558.390625
102.0915298461914	32770.51953125
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111.11659240722656	112209.09375
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113.10604095458984	14828.5693359375
123.10728454589844	19251.07421875
123.11662292480469	649839.1875
129.13841247558594	1244476.75
130.12261962890625	226610.65625
137.13223266601562	141255.53125
142.12277221679688	16870.197265625
146.16482543945312	155162.953125
177.103515625	15657.626953125
179.17909240722656	138390.6875
197.18971252441406	1694086.5
214.2163543701172	764310.75
226.2166748046875	52529.12890625
250.25286865234375	28152.212890625
253.2637176513672	132988.28125
254.24755859375	1068508.75
268.2632751464844	10411203.0
285.28936767578125	263879.15625
297.28936767578125	177033.65625
311.30621337890625	32675.279296875
324.3370056152344	55778.9140625
325.3210754394531	5324928.5
342.34747314453125	1155006.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435337
PEPMASS=364.329517
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C13:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C20H43N3O/c1-2-3-4-5-6-7-8-9-10-11-15-20(24)23-19-13-12-17-22-18-14-16-21/h22H,2-19,21H2,1H3,(H,23,24)
INCHIAUX=XMXPJXYJVGPOMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435337
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435337
SCANS=2018
54.26213836669922	1194.5838623046875
59.567405700683594	1165.9974365234375
69.99819946289062	1405.586181640625
70.06558990478516	1697.837158203125
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87.38882446289062	1502.3612060546875
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92.6058349609375	1268.8155517578125
143.6659698486328	1519.49853515625
145.71966552734375	1716.7083740234375
151.7476348876953	1490.8377685546875
160.4114990234375	1560.902099609375
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221.40061950683594	1558.518798828125
248.09872436523438	1595.7264404296875
256.317138671875	1772.5491943359375
269.13568115234375	1655.248779296875
343.1194152832031	1631.7691650390625
364.3294372558594	24303.75
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435338
PEPMASS=358.258745
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C19H35NO5/c1-2-3-4-5-6-7-8-9-10-11-14-17(21)20-16(19(24)25)13-12-15-18(22)23/h16H,2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25)
INCHIAUX=IAMOCHGUVJJWTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435338
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435338
SCANS=3450
55.01823425292969	706898.75
55.05466079711914	416576.0625
55.082489013671875	14486.9775390625
56.04705810546875	25331.416015625
56.04987335205078	494584.125
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85.1012191772461	771511.5
86.22744750976562	15046.619140625
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100.0391616821289	20830.08984375
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115.03907012939453	28104.765625
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123.11680603027344	139154.796875
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144.06536865234375	18530078.0
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214.21649169921875	67618.0
232.06520080566406	20733.18359375
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342.09039306640625	19260.19140625
357.4725341796875	19714.71484375
369.7989807128906	18788.47265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435339
PEPMASS=380.240545
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C13:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C19H35NO5/c1-2-3-4-5-6-7-8-9-10-11-14-17(21)20-16(19(24)25)13-12-15-18(22)23/h16H,2-15H2,1H3,(H,20,21)(H,22,23)(H,24,25)
INCHIAUX=IAMOCHGUVJJWTJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435339
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435339
SCANS=3457
53.31119155883789	1693.1064453125
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61.98249053955078	1613.301025390625
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184.0580291748047	15342.8076171875
287.260986328125	2095.98046875
289.3875427246094	2133.995849609375
380.2412109375	4034.099365234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435341
PEPMASS=284.294743
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A10_54_C13_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C13:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCC(NCCCCC)=O
INCHI=InChI=1S/C18H37NO/c1-3-5-7-8-9-10-11-12-13-14-16-18(20)19-17-15-6-4-2/h3-17H2,1-2H3,(H,19,20)
INCHIAUX=QGVZKRVVGPWPNA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435341
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435341
SCANS=3693
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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391.2562561035156	26978.505859375
408.2818908691406	29470.640625
516.5706176757812	2861.947265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435349
PEPMASS=408.282667
CHARGE=1
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
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INCHIAUX=WYMNQBJECDVGMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435349
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435349
SCANS=3495
55.216217041015625	2386.689697265625
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391.2564392089844	10353.923828125
408.2828369140625	6438.5029296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435350
PEPMASS=357.274527
CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435350
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435350
SCANS=3501
53.9237060546875	27788.328125
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276.726806640625	36816.55859375
286.2185974121094	34613.23828125
339.06170654296875	32535.8359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435351
PEPMASS=379.256403
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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SMILES=CCCCCCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
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INCHIAUX=GQCSFCKGCIEEJN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435351
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435351
SCANS=3503
51.222930908203125	3322.779052734375
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267.25201416015625	7495.70556640625
313.25640869140625	5270.4140625
379.25750732421875	14931.3857421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435352
PEPMASS=286.23748
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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INCHIAUX=DYUGTPXLDJQBRB-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435352
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435352
SCANS=3573
52.76559066772461	11344.0126953125
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435353
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CHARGE=1
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INCHIAUX=XXECPBMEJGYCFW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435353
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435353
SCANS=3285
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156.07655334472656	35064384.0
304.2752990722656	46715.16015625
320.26953125	38297.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435354
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INCHIAUX=XXECPBMEJGYCFW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435354
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435354
SCANS=3296
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00011435355
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SCANS=3295
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435356
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
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INCHIAUX=XXECPBMEJGYCFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435356
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435356
SCANS=3297
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435357
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INCHIAUX=XXECPBMEJGYCFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435357
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435357
SCANS=3298
54.61538314819336	1319.8670654296875
62.9547233581543	1289.20654296875
77.8426742553711	1723.03857421875
78.73372650146484	1550.3011474609375
104.80791473388672	1693.7935791015625
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260.0823059082031	1734.29443359375
284.1878356933594	2738.357421875
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310.203125	1676.64208984375
328.21502685546875	2001.406005859375
329.76885986328125	1973.0291748046875
331.3976135253906	1698.8916015625
349.2164306640625	2288.2275390625
367.2220153808594	2019.424072265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435358
PEPMASS=342.300146
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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INCHIAUX=GAYBJDZLMVRVKL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435358
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435358
SCANS=3675
55.05463409423828	134489.828125
57.0703010559082	1308692.125
60.52244186401367	19887.408203125
60.525177001953125	24017.724609375
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118.08609008789062	58256.80859375
123.11629486083984	52898.39453125
132.10171508789062	2396427.75
144.55824279785156	18969.462890625
313.5702209472656	17620.84765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435359
PEPMASS=357.311058
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C14:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25)15-13-14-17-21/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=DVHIYVOBSKWPJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435359
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435359
SCANS=3405
55.054691314697266	236127.28125
56.0499153137207	1390622.625
57.070343017578125	2536708.5
61.488990783691406	43520.56640625
65.59151458740234	46349.29296875
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69.07014465332031	516767.0625
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84.080810546875	102111712.0
85.0647201538086	179848.421875
85.10118103027344	922530.5625
94.45179748535156	63288.35546875
95.0854263305664	1228838.625
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101.1069564819336	112433.1015625
102.09132385253906	167778.359375
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111.09114074707031	70599.9453125
111.11605072021484	99260.75
112.07567596435547	537925.625
117.35131072998047	50657.9609375
123.11689758300781	147025.109375
129.1020965576172	1654321.25
130.08612060546875	13402509.0
137.13250732421875	54917.28125
147.1126708984375	1723591.125
232.32557678222656	58087.84375
260.3847961425781	63077.48828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435360
PEPMASS=379.292603
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C14:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25)15-13-14-17-21/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=DVHIYVOBSKWPJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435360
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435360
SCANS=3406
51.974266052246094	2626.36181640625
53.282142639160156	2556.339599609375
56.23124313354492	2566.165771484375
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72.58878326416016	2776.98583984375
75.64813232421875	2911.745361328125
81.07019805908203	3015.9560546875
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102.69540405273438	3197.37841796875
107.04912567138672	3511.272216796875
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135.0443115234375	5262.986328125
151.08607482910156	3291.1552734375
152.07044982910156	125726.9375
154.54818725585938	2688.603271484375
156.07542419433594	3660.256103515625
167.67977905273438	3054.65966796875
169.09727478027344	4947.890625
192.46617126464844	3442.26611328125
214.40895080566406	3067.84130859375
254.1431121826172	3231.60595703125
320.3846130371094	3427.542236328125
334.2713317871094	400648.625
337.1468811035156	3161.44287109375
379.291748046875	8099.306640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435361
PEPMASS=321.288452
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C14:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25)15-13-14-17-21/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=DVHIYVOBSKWPJD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435361
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435361
SCANS=3353
52.87472152709961	1525.52294921875
57.07029342651367	7093.60107421875
66.0892333984375	1320.6790771484375
68.0497817993164	9398.0927734375
69.07019805908203	1657.4991455078125
71.0857162475586	5640.724609375
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83.06038665771484	15828.958984375
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95.060302734375	436068.90625
96.06362915039062	1607.10498046875
109.81128692626953	1512.9361572265625
112.0868148803711	279078.0625
115.80303955078125	1551.4473876953125
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292.32171630859375	1803.457763671875
314.769287109375	1440.7716064453125
337.1517028808594	1727.040771484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435362
PEPMASS=360.256421
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C14:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C19H37NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17(19(22)23)15-16-24-2/h17H,3-16H2,1-2H3,(H,20,21)(H,22,23)
INCHIAUX=CLXADVHCSCRADU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435362
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435362
SCANS=3641
55.054649353027344	37975.99609375
56.04993438720703	1466500.375
57.070308685302734	441094.53125
59.88465118408203	6392.802734375
61.011016845703125	569467.625
67.05450439453125	122493.8515625
69.07015228271484	111613.5703125
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83.08556365966797	48862.90625
84.04431915283203	16933.759765625
85.028564453125	24122.560546875
85.10118103027344	176335.53125
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87.02625274658203	86257.1171875
93.06996154785156	7481.828125
95.08543395996094	260775.5
95.09152221679688	13341.7841796875
97.1011962890625	27694.228515625
98.05963134765625	8197.1357421875
102.04813385009766	17904.080078125
102.05488586425781	342429.125
104.05276489257812	2568172.0
105.00070190429688	7607.345703125
105.03675079345703	17238.2265625
109.10111999511719	90349.2734375
109.15718078613281	5955.62158203125
111.1167984008789	14090.2216796875
123.11676788330078	25333.732421875
133.03164672851562	1877715.0
150.0582275390625	870822.0625
157.1315155029297	6030.041015625
184.60337829589844	6304.55810546875
236.23715209960938	87910.8125
266.24761962890625	148148.796875
268.6759338378906	6350.51904296875
278.8202819824219	6552.35107421875
295.3802490234375	6168.97998046875
312.2528381347656	89198.2734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435363
PEPMASS=343.295173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C14:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(22)21-17(19(23)24)14-13-16-20/h17H,2-16,20H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=QPUUPYWSXYCJGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435363
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435363
SCANS=3374
55.05480194091797	286784.125
57.070289611816406	4533286.5
67.05452728271484	987039.0625
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137.1326141357422	97059.4609375
186.7970733642578	63567.30078125
208.55870056152344	60451.765625
228.23178100585938	903754.875
250.25209045410156	131355.84375
280.2650146484375	56071.54296875
326.267822265625	220201.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435364
PEPMASS=325.284771
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C14:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C19H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(22)21-17(19(23)24)14-13-16-20/h17H,2-16,20H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=QPUUPYWSXYCJGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435364
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435364
SCANS=3617
55.018341064453125	4085.985107421875
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223.0109100341797	4069.7080078125
268.33428955078125	2306.68505859375
279.27947998046875	4734.94921875
336.33258056640625	2213.959716796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435365
PEPMASS=365.277064
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C14:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NC(CCCN)C(O)=O)=O
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INCHIAUX=QPUUPYWSXYCJGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435365
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435365
SCANS=3389
50.11280059814453	1285.722412109375
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55.714359283447266	1402.074462890625
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163.2051239013672	1577.00146484375
320.25579833984375	50007.1875
365.275634765625	2423.2158203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435366
PEPMASS=376.284424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C14:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
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INCHIAUX=GFNNQTYRJPFJGX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435366
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435366
SCANS=3671
51.02336120605469	24912.486328125
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166.0860595703125	2064583.125
195.62872314453125	21040.021484375
281.7170715332031	22535.544921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435367
PEPMASS=316.248004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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INCHIAUX=PNOPPKWUFKUHSX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435367
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435367
SCANS=3531
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224.23785400390625	51311.796875
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252.23129272460938	86861.0390625
254.00924682617188	20319.208984375
298.2372741699219	44816.0078125
335.3450927734375	20405.19140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435368
PEPMASS=415.295173
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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INCHIAUX=KSOVUNXWDVTTAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435368
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435368
SCANS=3640
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228.2325897216797	41203.05078125
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268.2273254394531	34688.19921875
351.27850341796875	78003.9453125
419.83721923828125	28204.396484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435369
PEPMASS=392.279253
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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INCHI=InChI=1S/C23H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-22(26)24-21(23(27)28)18-19-14-16-20(25)17-15-19/h14-17,21,25H,2-13,18H2,1H3,(H,24,26)(H,27,28)
INCHIAUX=JWVQCQGVVNUXFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435369
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435369
SCANS=3583
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197.00941467285156	39459.09375
219.4736328125	46420.90625
250.50286865234375	46041.36328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435370
PEPMASS=328.284408
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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INCHIAUX=XGYJHOKDLDLGLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435370
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435370
SCANS=3632
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226.861083984375	3385.481689453125
228.23196411132812	5747.423828125
240.48500061035156	4287.7939453125
317.5061340332031	3843.55810546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435371
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CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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INCHIAUX=WKHRRBLLYDJXAL-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435371
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435371
SCANS=3714
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336.26422119140625	5077.4697265625
354.2787780761719	64156.1015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435372
PEPMASS=393.287092
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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PI=Dorrestein
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INCHI=InChI=1S/C24H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(27)25-19-18-21-20-26-23-16-14-13-15-22(21)23/h13-16,20,26H,2-12,17-19H2,1H3,(H,25,27)
INCHIAUX=WKHRRBLLYDJXAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435372
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435372
SCANS=3716
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435373
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C14:0 [2M+H]+
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INCHIAUX=WKHRRBLLYDJXAL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435373
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435373
SCANS=3715
57.070281982421875	21969.7109375
58.89785385131836	2408.948486328125
67.05438995361328	2880.50341796875
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81.27104187011719	2697.597900390625
83.08561706542969	5241.0625
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109.1008529663086	6907.76318359375
111.1165771484375	4069.275146484375
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123.11674499511719	3488.228759765625
132.08090209960938	16154.7734375
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143.07247924804688	9188.1787109375
144.0806427001953	3054366.25
145.06417846679688	6818.28271484375
161.1069793701172	25752.134765625
172.07521057128906	19699.224609375
179.09378051757812	3261.2958984375
220.5465087890625	3479.37255859375
228.23248291015625	32358.296875
254.24693298339844	15545.6181640625
307.1966552734375	2851.645751953125
354.2787780761719	64394.1953125
399.0264587402344	2853.853515625
655.9652099609375	3165.939208984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435374
PEPMASS=322.285284
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C14:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C19H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)22-15-14-18-20-16-17-21-18/h16-17H,2-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=AVPWWRCCTXAIMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435374
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435374
SCANS=3379
50.43756103515625	211496.359375
54.034385681152344	227112.203125
55.487632751464844	197629.375
57.0703125	5046935.5
62.491939544677734	208285.1875
67.04175567626953	306899.375
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69.07014465332031	1028169.25
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73.56072235107422	250367.65625
76.90259552001953	226873.421875
81.06993865966797	1037907.0
81.63951110839844	498104.21875
82.0524673461914	299115.875
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85.10133361816406	1451289.5
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109.10103607177734	777530.3125
110.07097625732422	604648.0625
112.08679962158203	227306608.0
129.14247131347656	254577.546875
134.1350860595703	258637.03125
149.13121032714844	248274.25
203.3736572265625	333820.1875
228.2323760986328	573308.875
232.1664276123047	264274.65625
276.67352294921875	275107.8125
279.6047058105469	279140.75
279.87164306640625	272588.625
305.4773254394531	250373.234375
322.28643798828125	1456117.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435375
PEPMASS=665.544711
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C14:0 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C19H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)22-15-14-18-20-16-17-21-18/h16-17H,2-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=AVPWWRCCTXAIMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435375
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435375
SCANS=3364
63.296142578125	6809.77197265625
68.75169372558594	6710.82421875
75.8813247680664	7004.38134765625
76.39720916748047	9841.4345703125
95.06036376953125	14744.95703125
131.03184509277344	7233.23193359375
134.06883239746094	16347.666015625
175.42579650878906	7159.576171875
211.6141815185547	8093.7919921875
250.67495727539062	7846.1806640625
344.2671203613281	5395161.0
347.4761657714844	8423.6259765625
683.134765625	8879.3359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435376
PEPMASS=344.266907
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C14:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C19H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)22-15-14-18-20-16-17-21-18/h16-17H,2-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=AVPWWRCCTXAIMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435376
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435376
SCANS=3393
52.38096618652344	1639.866943359375
53.2090950012207	1677.0074462890625
55.054588317871094	4413.5859375
57.070316314697266	65946.359375
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58.073692321777344	17752.828125
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88.07569885253906	4158.18212890625
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96.08882141113281	13373.359375
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98.06000518798828	20437.072265625
98.07939910888672	3828.837890625
99.0633773803711	6912.79638671875
109.10113525390625	8257.2724609375
110.10441589355469	3656.12353515625
115.08650970458984	168069.640625
116.07050323486328	382776.03125
116.089599609375	57784.14453125
117.06758117675781	4691.78125
117.07389068603516	129623.375
123.11638641357422	2561.748046875
133.08743286132812	3647.34765625
133.09683227539062	24698.755859375
134.10073852539062	8688.603515625
224.30410766601562	2015.0924072265625
225.6725311279297	2001.673095703125
228.2320556640625	3255.021240234375
229.23507690429688	9941.1796875
253.2701416015625	2105.62255859375
327.27197265625	3596.468505859375
344.2670593261719	30905.173828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435377
PEPMASS=643.562827
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C14:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C19H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)22-15-14-18-20-16-17-21-18/h16-17H,2-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=AVPWWRCCTXAIMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435377
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435377
SCANS=3365
50.78403854370117	6166.05859375
54.0341682434082	17876.033203125
54.86298370361328	6874.3427734375
55.054569244384766	8796.8056640625
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109.10101318359375	25929.064453125
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123.1168212890625	16158.45703125
134.13267517089844	8532.544921875
217.42724609375	10240.4375
228.23248291015625	47037.09375
286.0908203125	9112.9287109375
304.2746887207031	179318.265625
305.25762939453125	12581.1689453125
322.284912109375	1870779.0
640.595947265625	11578.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435378
PEPMASS=360.241333
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C14:0 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C19H35N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)22-15-14-18-20-16-17-21-18/h16-17H,2-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=AVPWWRCCTXAIMF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435378
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435378
SCANS=3359
51.531776428222656	1160.16064453125
56.05503463745117	1310.180908203125
66.64620971679688	1192.0550537109375
73.69842529296875	1454.0980224609375
82.14759826660156	1311.1470947265625
87.36031341552734	1341.16064453125
90.89132690429688	1330.155517578125
93.47571563720703	1346.8914794921875
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113.97382354736328	1416.2132568359375
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204.47137451171875	1638.7186279296875
223.88400268554688	1597.0001220703125
232.38302612304688	1810.4378662109375
338.8873596191406	1935.3026123046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435379
PEPMASS=299.305519
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C14:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NCCCCN)=O
INCHI=InChI=1S/C18H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(21)20-17-14-13-16-19/h2-17,19H2,1H3,(H,20,21)
INCHIAUX=AUCCEQQGKOGTRF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435379
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435379
SCANS=3352
55.05467987060547	693724.5
55.52180480957031	32827.76953125
57.07033157348633	5627202.5
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102.09146881103516	135751.234375
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115.21880340576172	42087.12890625
116.10768127441406	51714.953125
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137.13247680664062	500088.4375
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142.12274169921875	71845.4140625
151.14816284179688	132126.734375
166.1569366455078	45376.33203125
193.19541931152344	216983.890625
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240.23248291015625	55177.49609375
277.8075256347656	39491.97265625
282.2789306640625	8582122.0
299.3070068359375	74147.1015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435381
PEPMASS=372.274015
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C14:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C20H37NO5/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(22)21-17(20(25)26)14-13-16-19(23)24/h17H,2-16H2,1H3,(H,21,22)(H,23,24)(H,25,26)
INCHIAUX=LTQKDWZGPVLYJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435381
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435381
SCANS=3536
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55.018218994140625	734785.25
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108.04418182373047	50346.3671875
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123.11669158935547	119605.265625
126.05473327636719	879433.0625
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144.06529235839844	19808896.0
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157.69334411621094	16411.20703125
162.0758514404297	2713239.75
172.9959259033203	17373.11328125
177.07237243652344	16494.525390625
183.6576690673828	15828.9169921875
232.06329345703125	28048.9609375
258.48345947265625	17484.400390625
312.4015808105469	20605.234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435382
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COLLISION_ENERGY=45.0
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INCHIAUX=LTQKDWZGPVLYJU-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435382
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435382
SCANS=3605
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228.23220825195312	5468.0048828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435383
PEPMASS=394.258863
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SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
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INCHIAUX=LTQKDWZGPVLYJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435383
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435383
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324.1486511230469	2228.7255859375
337.9808349609375	1963.32958984375
407.9079284667969	2061.2998046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435384
PEPMASS=336.25053
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=LTQKDWZGPVLYJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435384
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435384
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336.2497253417969	5911.5859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435385
PEPMASS=298.310372
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C14:0 [M+H]+
PI=Dorrestein
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INCHIAUX=MDJHGVOVCQBZIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435385
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435385
SCANS=3760
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435386
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INCHIAUX=MDJHGVOVCQBZIQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435386
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435386
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435387
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INCHIAUX=HIYNZBIRJLYJBX-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435387
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435387
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435388
PEPMASS=312.253084
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=HIYNZBIRJLYJBX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435388
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435388
SCANS=3533
50.96659851074219	1459.95703125
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145.2496337890625	2006.4581298828125
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222.22157287597656	2016.530029296875
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236.2372589111328	75630.8046875
238.2158660888672	2608.5654296875
266.2477111816406	118561.421875
294.24365234375	3487.31396484375
312.21826171875	3073.621337890625
312.2528991699219	58725.7890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435389
PEPMASS=314.269087
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C14:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(20)19-16-13-15-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=QKNCZLCPYXTEDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435389
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435389
SCANS=3585
55.054649353027344	2763552.75
57.070289611816406	35543408.0
65.03874969482422	155051.578125
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137.13233947753906	229587.765625
228.2334747314453	241610.65625
277.3863525390625	162094.265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435391
PEPMASS=627.529981
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C14:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C18H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(20)19-16-13-15-18(21)22/h2-16H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=QKNCZLCPYXTEDH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435391
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435391
SCANS=3598
53.002689361572266	5125.2197265625
55.05459976196289	30554.197265625
56.908294677734375	3494.84521484375
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447.341064453125	4991.21728515625
455.9866638183594	3830.717529296875
536.2064819335938	4371.5791015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435392
PEPMASS=356.363716
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C14:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C21H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-16-21(25)24-20-14-13-18-23-19-15-17-22/h23H,2-20,22H2,1H3,(H,24,25)
INCHIAUX=RBKDVFPUVZPBTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435392
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435392
SCANS=2412
50.81044387817383	19239.45703125
52.020938873291016	18031.0
52.11592483520508	16234.0009765625
52.368656158447266	18578.056640625
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338.35308837890625	76991.5625
339.3367004394531	7007082.5
356.3632507324219	1559318.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435393
PEPMASS=378.345004
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A11_54_C14_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C14:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C21H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-16-21(25)24-20-14-13-18-23-19-15-17-22/h23H,2-20,22H2,1H3,(H,24,25)
INCHIAUX=RBKDVFPUVZPBTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435393
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435393
SCANS=2413
52.61271286010742	1280.865478515625
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311.5852966308594	1599.75732421875
328.603515625	1822.4129638671875
378.3453063964844	44944.37109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435394
PEPMASS=314.268832
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C18H35NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(20)19-16(2)18(21)22/h16H,3-15H2,1-2H3,(H,19,20)(H,21,22)
INCHIAUX=VOQZXMRDPMEGKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435394
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435394
SCANS=3698
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243.2511749267578	22305.171875
295.0534973144531	8041.3251953125
338.2768249511719	7453.30029296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435395
PEPMASS=399.332604
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O
INCHI=InChI=1S/C21H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(26)25-18(20(27)28)15-14-17-24-21(22)23/h18H,2-17H2,1H3,(H,25,26)(H,27,28)(H4,22,23,24)
INCHIAUX=ZOSBDKNSGHYOKS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435395
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435395
SCANS=3476
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55.05460739135742	165100.65625
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435396
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435397
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435398
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INCHIAUX=QQHLXAFDJXAQIV-UHFFFAOYSA-N
PUBMED=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00011435401
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435402
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NAME=Gly-C15:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NCC(O)=O)=O
INCHI=InChI=1S/C17H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16(19)18-15-17(20)21/h2-15H2,1H3,(H,18,19)(H,20,21)
INCHIAUX=GFPGAMQTXLSWHM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435402
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435402
SCANS=3563
53.00270080566406	1804.6287841796875
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55.05470657348633	83118.8203125
56.04993438720703	18228.123046875
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78.83731842041016	1545.3682861328125
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81.06999206542969	79721.1875
83.04914855957031	2631.270263671875
83.08560943603516	59940.56640625
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91.05416870117188	2241.56787109375
92.58927154541016	1590.8712158203125
93.06986236572266	26208.466796875
95.08546447753906	64140.625
97.06464385986328	12140.14453125
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99.08050537109375	5532.99462890625
100.07560729980469	3668.48291015625
102.0912857055664	222931.84375
105.06936645507812	2039.748046875
107.08541870117188	25538.388671875
109.10100555419922	6630.859375
111.08031463623047	9854.7939453125
111.1170883178711	1766.3958740234375
113.09605407714844	2082.61376953125
114.64388275146484	1473.9383544921875
121.10104370117188	35209.96484375
128.82984924316406	1628.21826171875
135.11656188964844	2775.293701171875
163.14883422851562	2909.04248046875
179.16978454589844	1702.14453125
190.2387237548828	1705.6419677734375
192.05075073242188	1612.94482421875
208.1688232421875	2277.2412109375
224.98690795898438	1598.7047119140625
236.20022583007812	3508.880859375
240.26893615722656	1886.301513671875
246.1908416748047	1855.82080078125
282.20574951171875	2565.483642578125
288.54205322265625	2341.0556640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435403
PEPMASS=380.290579
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
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INCHIAUX=DMTSMGFTKYJFIP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435403
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435403
SCANS=3465
50.46646499633789	38193.63671875
52.32706069946289	36955.4921875
56.049957275390625	236817.40625
57.06761932373047	78409.8671875
57.07032775878906	1306909.0
60.44721603393555	39219.703125
63.15657043457031	36548.0859375
67.05458068847656	293592.0625
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81.04487609863281	195033.90625
81.070068359375	292125.09375
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82.6473617553711	38121.765625
83.0604476928711	2660015.5
83.08564758300781	127078.3203125
85.10116577148438	517118.0
88.9284439086914	40891.25
93.04468536376953	2143815.5
93.12596130371094	59092.80078125
95.060302734375	4485053.5
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109.1009521484375	166512.375
110.07117462158203	86224824.0
111.054931640625	258964.734375
112.08674621582031	460369.25
138.06619262695312	150160.484375
139.04962158203125	103301.5390625
156.07672119140625	23596258.0
158.89283752441406	48014.84765625
203.92984008789062	46107.90625
257.4084167480469	66535.6953125
303.9862976074219	52367.12890625
336.37738037109375	51081.49609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435404
PEPMASS=356.315666
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,22,23)(H,24,25)
INCHIAUX=SYWJCUQBPFICDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435404
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435404
SCANS=3758
53.002601623535156	3115.37939453125
55.018436431884766	2175.4072265625
55.054725646972656	11422.5361328125
56.3797492980957	1736.226806640625
57.07029724121094	130496.5078125
60.525177001953125	2470.774658203125
64.76384735107422	1461.066650390625
65.03883361816406	1842.4088134765625
67.05450439453125	31713.685546875
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81.06998443603516	37741.62890625
83.08564758300781	20242.283203125
85.10123443603516	41283.6640625
86.06013488769531	52842.72265625
86.09645080566406	1678155.25
87.04389953613281	12529.123046875
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97.10116577148438	5628.75927734375
104.0705795288086	8513.86328125
109.10123443603516	24139.046875
123.11661529541016	3426.168701171875
124.59429168701172	1931.8990478515625
127.8203125	1624.86669921875
132.1017608642578	256811.796875
137.1319122314453	2119.8017578125
174.73573303222656	1696.5223388671875
259.1540832519531	1808.2947998046875
274.1580810546875	2127.881103515625
370.57965087890625	2057.907470703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435405
PEPMASS=338.30687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
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PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=SYWJCUQBPFICDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435405
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435405
SCANS=3493
57.0703125	87624.6328125
58.07362365722656	31532.6171875
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69.07011413574219	15252.15625
70.05653381347656	5431.75
70.07332611083984	6170.904296875
71.08564758300781	46261.3828125
72.08928680419922	33303.515625
73.72175598144531	5811.4990234375
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80.05375671386719	5116.1103515625
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84.06378173828125	94614.3671875
84.06852722167969	5406.97314453125
85.06720733642578	10662.603515625
85.1013412475586	24303.771484375
86.10443878173828	18793.634765625
88.07540130615234	5272.4189453125
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112.08685302734375	3006745.5
113.0836181640625	265702.5625
113.09027862548828	1811881.0
113.37454986572266	9477.9228515625
114.08704376220703	91052.453125
114.09370422363281	220947.984375
245.0308074951172	6702.81884765625
338.3083801269531	26646.748046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435406
PEPMASS=378.300242
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C15:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C21H41NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-20(23)22-19(21(24)25)17-18(2)3/h18-19H,4-17H2,1-3H3,(H,22,23)(H,24,25)
INCHIAUX=SYWJCUQBPFICDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435406
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435406
SCANS=3710
55.05467224121094	277347.9375
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57.33340835571289	30952.39453125
65.03893280029297	144730.1875
67.05451965332031	810646.8125
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123.11662292480469	161901.46875
137.0595703125	58868048.0
152.0704803466797	77225.625
154.08604431152344	1364122.875
242.2480926513672	247292.453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435407
PEPMASS=371.326669
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C21H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20(24)23-19(21(25)26)16-14-15-18-22/h19H,2-18,22H2,1H3,(H,23,24)(H,25,26)
INCHIAUX=HSOUVNDMMXNREC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435407
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435407
SCANS=3519
54.339134216308594	28968.447265625
55.05466842651367	184703.6875
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84.7676010131836	29604.119140625
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147.11257934570312	1355647.25
150.9109649658203	35473.33203125
242.24722290039062	40179.31640625
252.2833251953125	31748.265625
307.308349609375	37727.2265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435408
PEPMASS=393.308442
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C15:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C21H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-20(24)23-19(21(25)26)16-14-15-18-22/h19H,2-18,22H2,1H3,(H,23,24)(H,25,26)
INCHIAUX=HSOUVNDMMXNREC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435408
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435408
SCANS=3525
50.397850036621094	1236.1695556640625
57.07021713256836	5090.1982421875
58.3388557434082	1302.724365234375
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182.70034790039062	1687.510986328125
268.2651062011719	2092.5166015625
348.28692626953125	143132.609375
393.30755615234375	2440.180419921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435409
PEPMASS=374.271982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C20H39NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)21-18(20(23)24)16-17-25-2/h18H,3-17H2,1-2H3,(H,21,22)(H,23,24)
INCHIAUX=MVODIAVIVSDFOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435409
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435409
SCANS=3729
55.054656982421875	2800.259765625
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250.2537078857422	5516.830078125
280.26318359375	8681.8623046875
326.26983642578125	7723.619140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435410
PEPMASS=357.311024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(23)22-18(20(24)25)15-14-17-21/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=QTQXXFNMDYDQLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435410
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435410
SCANS=3501
55.054725646972656	176891.078125
57.0703239440918	2257663.0
57.30913543701172	24955.822265625
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116.07049560546875	15687458.0
123.11686706542969	100610.1484375
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130.0612030029297	25485.572265625
133.0969696044922	1126665.5
137.1325225830078	42634.1953125
148.56321716308594	24290.1484375
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242.24749755859375	365370.78125
266.28369140625	62899.00390625
294.2845764160156	27173.646484375
340.2840881347656	83167.234375
348.20306396484375	24510.78125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435411
PEPMASS=379.292597
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C15:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C20H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(23)22-18(20(24)25)15-14-17-21/h18H,2-17,21H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=QTQXXFNMDYDQLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435411
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435411
SCANS=3515
69.72764587402344	1386.8092041015625
85.06507110595703	1949.9525146484375
138.05311584472656	6131.736328125
138.09149169921875	2244.220458984375
143.23245239257812	1357.90869140625
155.75523376464844	1762.062744140625
334.27154541015625	30736.89453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435412
PEPMASS=390.300007
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C24H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-23(26)25-22(24(27)28)20-21-17-14-13-15-18-21/h13-15,17-18,22H,2-12,16,19-20H2,1H3,(H,25,26)(H,27,28)
INCHIAUX=QASFXMACXNRCRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435412
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435412
SCANS=3753
53.00263595581055	2591.7734375
53.418373107910156	1562.5576171875
55.05461502075195	10374.5087890625
56.049964904785156	16926.27734375
57.07030487060547	100287.6640625
67.05445861816406	26040.439453125
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75.02639770507812	11468.177734375
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81.0699234008789	35505.640625
81.83338165283203	1764.800048828125
83.08570861816406	13081.3681640625
85.1011734008789	31296.689453125
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102.05474090576172	5723.50537109375
103.05400848388672	57825.1796875
107.04898071289062	26561.404296875
109.10118103027344	15530.328125
120.08062744140625	2308225.75
121.06454467773438	4097.10009765625
123.11668395996094	3278.038330078125
124.21379852294922	2395.563232421875
131.04898071289062	76701.109375
131.05897521972656	4542.982421875
137.1325225830078	2053.4404296875
149.02679443359375	8324.8779296875
149.05953979492188	29854.021484375
166.05274963378906	4374.43017578125
166.0860595703125	168930.390625
188.9564208984375	1794.2244873046875
225.30055236816406	2302.147216796875
250.25282287597656	3453.6318359375
280.26361083984375	11469.3876953125
326.2685852050781	12695.0927734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435413
PEPMASS=330.263722
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23)
INCHIAUX=CYABBZNDBQHWMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435413
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435413
SCANS=3639
55.05470657348633	130097.796875
57.07030487060547	1583807.625
59.77046203613281	10450.3515625
60.04477310180664	7088330.5
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106.0497817993164	6637942.5
108.87797546386719	13960.603515625
109.10111999511719	286510.21875
115.5519790649414	10853.3798828125
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123.11656951904297	89507.5625
128.91090393066406	10904.9521484375
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185.21080017089844	10197.041015625
237.62954711914062	13049.5390625
238.25247192382812	31999.3515625
244.98487854003906	21966.9296875
265.583984375	11115.4599609375
266.24749755859375	61205.80859375
312.2526550292969	34562.8515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435414
PEPMASS=312.25308
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C15:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23)
INCHIAUX=CYABBZNDBQHWMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435414
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435414
SCANS=3598
53.00263214111328	4102.02587890625
55.01831817626953	7419.388671875
55.054683685302734	262295.75
56.04985046386719	4024.396484375
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163.1481170654297	22021.51171875
193.8877716064453	2338.5947265625
228.80245971679688	2112.92041015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435415
PEPMASS=294.244455
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C15:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C18H35NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-17(21)19-16(15-20)18(22)23/h16,20H,2-15H2,1H3,(H,19,21)(H,22,23)
INCHIAUX=CYABBZNDBQHWMH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435415
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435415
SCANS=2098
55.05470657348633	8365.9501953125
56.05805206298828	5810.74169921875
68.0497055053711	17578.982421875
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113.08358764648438	26655.099609375
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145.1488037109375	1580.3223876953125
194.86764526367188	1612.543701171875
294.2449035644531	4816.7666015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435416
PEPMASS=344.279386
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C19H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)20-18(16(2)21)19(23)24/h16,18,21H,3-15H2,1-2H3,(H,20,22)(H,23,24)
INCHIAUX=UBHWLUKQCYTYNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435416
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435416
SCANS=3642
50.19969177246094	39461.3515625
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120.06538391113281	34466036.0
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144.08154296875	43075.37890625
172.3440399169922	43361.7890625
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250.2526092529297	439061.65625
280.2634582519531	723547.625
318.5924987792969	35073.0625
326.2688293457031	447789.34375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435417
PEPMASS=326.267762
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C15:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C19H37NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-17(22)20-18(16(2)21)19(23)24/h16,18,21H,3-15H2,1-2H3,(H,20,22)(H,23,24)
INCHIAUX=UBHWLUKQCYTYNF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435417
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435417
SCANS=3627
51.58230209350586	1327.2635498046875
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124.11221313476562	2964.4833984375
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223.2061004638672	5647.56005859375
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225.2216339111328	3960.80810546875
236.23648071289062	4516.74658203125
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250.25277709960938	268256.53125
252.2321319580078	5568.4375
252.26739501953125	1752.3863525390625
254.9219207763672	1890.4532470703125
262.2530517578125	3652.19580078125
263.23394775390625	2035.037353515625
280.2633056640625	381818.53125
326.2686767578125	208291.0625
326.31134033203125	2284.54638671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435418
PEPMASS=429.310937
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C26H40N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-25(29)28-24(26(30)31)19-21-20-27-23-17-15-14-16-22(21)23/h14-17,20,24,27H,2-13,18-19H2,1H3,(H,28,29)(H,30,31)
INCHIAUX=HHYSVBKZPQJFLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435418
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435418
SCANS=3722
52.018314361572266	8305.609375
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60.33877944946289	7850.9013671875
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132.0806121826172	1739511.75
142.0648651123047	252030.078125
143.0722198486328	84410.953125
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144.06898498535156	26196.779296875
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146.30770874023438	10972.2734375
158.083740234375	22244.95703125
159.09158325195312	5825904.0
160.07542419433594	249920.3125
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170.0598602294922	897439.5625
170.08128356933594	13749.9609375
187.0863494873047	85552.234375
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205.0967559814453	77575.875
242.24844360351562	23225.251953125
260.6580810546875	10651.0810546875
282.2430114746094	20365.048828125
301.2488098144531	10761.75390625
331.35699462890625	11048.5986328125
365.29541015625	28131.048828125
410.51361083984375	10560.1982421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435419
PEPMASS=406.295159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C24H39NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-23(27)25-22(24(28)29)19-20-15-17-21(26)18-16-20/h15-18,22,26H,2-14,19H2,1H3,(H,25,27)(H,28,29)
INCHIAUX=VNHNZHBDEXSAIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435419
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435419
SCANS=3674
53.002723693847656	37271.4375
55.054725646972656	402399.59375
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136.07562255859375	55602516.0
137.0596160888672	130112.0234375
147.01925659179688	49918.10546875
147.04391479492188	7988916.0
165.05458068847656	24135552.0
177.6046600341797	38296.49609375
182.0810546875	2960340.25
207.287109375	37491.21484375
267.3113708496094	40160.83203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435420
PEPMASS=385.320956
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C25H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-25(28)26-20-19-22-21-27-24-17-15-14-16-23(22)24/h14-17,21,27H,2-13,18-20H2,1H3,(H,26,28)
INCHIAUX=BBQOSPPWYMINSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435420
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435420
SCANS=3784
50.95416259765625	1628.279052734375
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158.09677124023438	6478.26220703125
159.09161376953125	4934.7294921875
161.106689453125	6712.88671875
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200.10693359375	3820.59130859375
242.2476806640625	32898.2890625
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276.2078857421875	2391.1689453125
302.6998596191406	2364.73291015625
314.17828369140625	2481.25439453125
320.8208923339844	2086.972900390625
347.8959045410156	2419.75048828125
368.2943115234375	28754.5546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435421
PEPMASS=769.634975
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C15:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C25H40N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-25(28)26-20-19-22-21-27-24-17-15-14-16-23(22)24/h14-17,21,27H,2-13,18-20H2,1H3,(H,26,28)
INCHIAUX=BBQOSPPWYMINSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435421
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435421
SCANS=3787
57.07024383544922	8807.5615234375
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105.74952697753906	2528.488525390625
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150.04025268554688	2611.25439453125
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163.49510192871094	2893.196044921875
172.0753936767578	7188.4248046875
221.69244384765625	2869.575439453125
224.526611328125	2563.618896484375
242.24717712402344	7057.75244140625
268.2644348144531	4246.2998046875
296.1564025878906	2785.17626953125
368.29461669921875	15311.6181640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435422
PEPMASS=328.284572
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C15:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)20-17-14-16-19(22)23/h2-17H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=XGJBCCSTUVBTFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435422
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435422
SCANS=3686
55.054649353027344	1936380.125
57.0703010559082	26631500.0
58.0656623840332	133523.953125
67.05448913574219	6551810.5
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79.05439758300781	380038.15625
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85.06515502929688	285197.71875
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229.1761016845703	117245.8515625
250.72640991210938	133233.75
258.37249755859375	118911.6953125
341.3703918457031	144776.15625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435423
PEPMASS=350.266163
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C15:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)20-17-14-16-19(22)23/h2-17H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=XGJBCCSTUVBTFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435423
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435423
SCANS=3693
56.84578323364258	7603.1650390625
58.22182846069336	7599.25830078125
83.87387084960938	9279.1328125
86.1844253540039	10485.8017578125
140.75302124023438	8707.5107421875
158.7528533935547	9152.9677734375
168.2517852783203	9855.7216796875
175.07081604003906	9730.685546875
255.2378387451172	12067.7177734375
350.26568603515625	17111.951171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435424
PEPMASS=655.561338
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C15:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C19H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)20-17-14-16-19(22)23/h2-17H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=XGJBCCSTUVBTFS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435424
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END IONS

BEGIN IONS
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435426
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INCHIAUX=HLRQKEKFDNVBNT-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435426
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435426
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435427
PEPMASS=342.30014
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COLLISION_ENERGY=45.0
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_A12_54_C15_0.mzML
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INCHIAUX=FDULXVPZJOHBDC-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435427
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435429
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SPECTRUMID=CCMSLIB00011435429
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435429
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END IONS

BEGIN IONS
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INCHIAUX=PIBUQUHILPFWSE-UHFFFAOYSA-N
PUBMED=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435432
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CHARGE=1
MSLEVEL=2
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435433
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328.13726806640625	19573.95703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435434
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PUBMED=N/A
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END IONS

BEGIN IONS
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INCHIAUX=NRBFOSKZAWRBJI-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435436
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435436
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END IONS

BEGIN IONS
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INCHIAUX=DENIQPHQUIGDJZ-UHFFFAOYSA-N
PUBMED=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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INCHIAUX=YOPHBIOXOBEKCU-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435439
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435440
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
TITLE=CCMSLIB00011435444
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435447
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SPECTRUMID=CCMSLIB00011435447
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435448
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435449
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435450
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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326.15234375	2273.685546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435455
PEPMASS=358.295054
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INCHIAUX=JOIXCEREMHWULC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435455
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435455
SCANS=3662
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294.279296875	201016.25
329.53448486328125	26751.400390625
340.2864074707031	120351.0859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435456
PEPMASS=340.284209
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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INCHIAUX=JOIXCEREMHWULC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435456
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435456
SCANS=3650
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340.39337158203125	73142.5234375
340.4339294433594	3835.544921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435457
PEPMASS=443.326555
CHARGE=1
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INCHIAUX=YFPVRCYDDXYINM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435457
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435457
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447.3337707519531	2702.860595703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435458
PEPMASS=420.310597
CHARGE=1
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435458
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435458
SCANS=3681
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360.80279541015625	9065.0947265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435459
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435459
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435459
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345.71484375	2158.142578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435460
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INCHIAUX=YZWBXGMMZOEBAN-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435460
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435460
SCANS=3784
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282.27899169921875	18697.08984375
382.2651672363281	4219.712890625
382.3105163574219	34027.37109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435461
PEPMASS=421.318487
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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INCHIAUX=YZWBXGMMZOEBAN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435461
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435461
SCANS=3792
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314.5541687011719	1733.5428466796875
372.30908203125	2062.825439453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435462
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SPECTRUMID=CCMSLIB00011435462
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435462
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402.9434509277344	2892.742919921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435463
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INCHIAUX=YLKMEQOADSECIK-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435463
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435463
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262.084716796875	34893.18359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435464
PEPMASS=364.281913
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B1_54_C16_0.mzML
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PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=YLKMEQOADSECIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435464
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435464
SCANS=3704
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364.28253173828125	2021.192626953125
380.575439453125	1740.1446533203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435465
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
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INCHIAUX=YLKMEQOADSECIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435465
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435465
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308.98370361328125	2704.525390625
525.7667236328125	2460.467529296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435466
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FRAGMENTATION_METHOD=N/A
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INCHIAUX=VWGZHNDNCJLJRW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435466
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435466
SCANS=3488
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317.5427551269531	18729.2890625
327.33551025390625	26082.697265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435467
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B1_54_C16_0.mzML
SEQ=*..*
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PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCC(NCCCCNCCCN)=O
INCHI=InChI=1S/C23H49N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-23(27)26-22-16-15-20-25-21-17-19-24/h25H,2-22,24H2,1H3,(H,26,27)
INCHIAUX=VLBHVEZWQOWEDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435467
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435467
SCANS=3280
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384.3944396972656	450912.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435468
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CHARGE=1
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COLLISION_ENERGY=45.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435469
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435470
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435471
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435472
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435476
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435478
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435479
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435482
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100.3781509399414	1572.8067626953125
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309.89599609375	1573.193359375
332.72821044921875	1555.40625
373.57666015625	1759.2139892578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435483
PEPMASS=366.338071
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B2_54_C17_0.mzML
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INCHIAUX=DZTYHLWCEGJHNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435483
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435483
SCANS=3624
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300.6838073730469	9055.25390625
366.3384094238281	24612.8828125
372.37225341796875	8833.25390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435484
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INCHIAUX=NPBSXPIYSCMTDB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435484
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435484
SCANS=3669
55.054649353027344	199059.375
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144.0806884765625	58214.45703125
147.11260986328125	967147.125
176.67527770996094	18790.701171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435485
PEPMASS=421.339383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B2_54_C17_0.mzML
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PI=Dorrestein
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INCHIAUX=NPBSXPIYSCMTDB-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435485
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435485
SCANS=3670
55.99049377441406	1343.3267822265625
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195.41195678710938	1790.0465087890625
376.31829833984375	158725.953125
421.3365783691406	3968.68408203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435486
PEPMASS=358.295067
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B2_54_C17_0.mzML
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INCHIAUX=BXHPFIWBDGZECR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435486
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435486
SCANS=3777
55.054656982421875	10428.701171875
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244.62232971191406	2084.518310546875
294.27740478515625	2315.89794921875
358.2508850097656	2125.1279296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435487
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INCHIAUX=LNPKFFPXOTUAHH-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435487
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435487
SCANS=3776
50.19967269897461	4467.20458984375
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278.2840270996094	39419.40234375
308.29437255859375	64591.109375
354.2993469238281	36172.2578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435488
PEPMASS=457.342157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B2_54_C17_0.mzML
SEQ=*..*
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INCHIAUX=CWMNYKZZJYNFCT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435488
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435488
SCANS=3826
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310.2734680175781	2769.743896484375
429.8006286621094	2501.032958984375
457.3477783203125	4931.37939453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435489
PEPMASS=434.326162
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INCHIAUX=YNIQYWJNHPOCLE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435489
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435489
SCANS=3789
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182.0808868408203	16145.4990234375
371.3393859863281	2258.495361328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435490
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B2_54_C17_0.mzML
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INCHIAUX=OPWRODKDBZEVLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435490
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435490
SCANS=3904
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154.0655059814453	3014.560791015625
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158.0965118408203	6532.98486328125
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186.09182739257812	3182.592529296875
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296.2955322265625	13652.55078125
378.3160095214844	3017.25390625
396.3262634277344	28331.435546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435491
PEPMASS=435.334223
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=OPWRODKDBZEVLP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435491
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435491
SCANS=3907
52.39467239379883	1262.8292236328125
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204.05560302734375	1870.60302734375
307.80712890625	1577.3896484375
452.7559509277344	1906.9759521484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435492
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CHARGE=1
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435492
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435492
SCANS=3746
51.85596466064453	1699.1134033203125
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157.4495391845703	1547.20556640625
175.42591857910156	1604.7861328125
328.2074279785156	3520.85107421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435493
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INCHIAUX=VNOUHOSQOOUNSR-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435493
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435493
SCANS=3608
54.034217834472656	40850.46484375
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156.07659912109375	23302744.0
346.3200378417969	39851.62890625
370.2322082519531	36061.734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435494
PEPMASS=430.302698
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SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
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INCHIAUX=VNOUHOSQOOUNSR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435494
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435494
SCANS=3612
57.07032012939453	1569.947265625
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203.6834716796875	1509.2567138671875
287.663818359375	1820.5260009765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435495
PEPMASS=402.30342
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B2_54_C17_0.mzML
SEQ=*..*
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PI=Dorrestein
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INCHI=InChI=1S/C22H43NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(24)23-20(22(25)26)18-19-27-2/h20H,3-19H2,1-2H3,(H,23,24)(H,25,26)
INCHIAUX=WNAARBGDIITLQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435495
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435495
SCANS=3834
54.4598503112793	1161.26611328125
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308.29522705078125	6418.90283203125
327.42840576171875	1756.0078125
354.301025390625	4335.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435496
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CHARGE=1
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COLLISION_ENERGY=45.0
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B2_54_C17_0.mzML
SEQ=*..*
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INCHIAUX=CUFWWOJHFIWPQE-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435496
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435496
SCANS=3668
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286.3037109375	20722.48828125
292.2997131347656	26720.41015625
368.3135986328125	36376.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435497
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SPECTRUMID=CCMSLIB00011435497
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435497
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435498
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INCHIAUX=CODUPDGOIHVIEH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435498
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435498
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435499
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SPECTRUMID=CCMSLIB00011435499
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435499
SCANS=3811
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248.23684692382812	1691.8712158203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435500
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SCANS=3614
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257.09747314453125	446865.75
270.27850341796875	1432210.375
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435501
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INCHIAUX=FJEZRXLISOYXNO-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435501
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435501
SCANS=3628
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386.3138732910156	214912.75
593.5203857421875	2638.5810546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435502
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INCHIAUX=FJEZRXLISOYXNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435502
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435502
SCANS=3626
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222.28448486328125	1476.053955078125
321.0502624511719	1661.380615234375
386.314208984375	55001.22265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435503
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INCHIAUX=FJEZRXLISOYXNO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435503
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435503
SCANS=3627
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384.3282470703125	3011.119384765625
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643.2098388671875	3310.565185546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435504
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INCHIAUX=MDJCHMCPUWJHSL-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00011435504
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435504
SCANS=3764
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256.33709716796875	2661.783447265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435506
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CHARGE=1
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INCHIAUX=IDAZACOESCWIPV-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435506
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435506
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435507
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INCHIAUX=IDAZACOESCWIPV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435507
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435507
SCANS=3989
50.46784210205078	1935.716796875
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441.69586181640625	2968.289794921875
451.64208984375	2499.161865234375
546.7510375976562	2909.655029296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435508
PEPMASS=441.379658
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O
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INCHIAUX=NKGQJPIKJYXDCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435508
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435508
SCANS=3632
55.02938461303711	144759.40625
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209.34878540039062	44993.9296875
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225.57965087890625	49876.03125
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363.32940673828125	62001.61328125
378.3486328125	98902.8046875
381.34747314453125	998728.9375
382.3312683105469	3148565.5
424.3529357910156	298392.15625
441.37969970703125	415527.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435509
PEPMASS=463.361128
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=NKGQJPIKJYXDCX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435509
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435509
SCANS=3639
53.10322189331055	1308.2059326171875
64.31954956054688	1658.0789794921875
67.87051391601562	1840.3922119140625
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151.09591674804688	2445.499267578125
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180.07461547851562	5118.45703125
212.39842224121094	1782.6732177734375
403.3293762207031	7982.24462890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435510
PEPMASS=413.337267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
INCHI=InChI=1S/C23H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h20H,2-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)
INCHIAUX=TUFYLPJQXJGHQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435510
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435510
SCANS=3805
53.00270080566406	1426.69580078125
53.57758331298828	1435.4022216796875
55.0546989440918	7202.59228515625
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254.03956604003906	2091.48388671875
284.2947082519531	31431.634765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435511
PEPMASS=435.319112
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C18:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
INCHI=InChI=1S/C23H44N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22(27)25-20(23(28)29)18-19-21(24)26/h20H,2-19H2,1H3,(H2,24,26)(H,25,27)(H,28,29)
INCHIAUX=TUFYLPJQXJGHQO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435511
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435511
SCANS=3792
53.68338394165039	1374.799560546875
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152.0320281982422	21193.37109375
166.0492401123047	1998.954833984375
169.05824279785156	10479.40625
423.7112121582031	2039.2452392578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435512
PEPMASS=342.300273
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NCC(O)=O)=O
INCHI=InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=UEYROBDNFIWNST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435512
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435512
SCANS=3782
53.00276565551758	4028.5146484375
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123.11677551269531	14344.126953125
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317.0613708496094	2122.34765625
321.578369140625	2250.312744140625
342.2189636230469	2614.09423828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435513
PEPMASS=364.282229
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C18:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NCC(O)=O)=O
INCHI=InChI=1S/C20H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(22)21-18-20(23)24/h2-18H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=UEYROBDNFIWNST-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435513
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435513
SCANS=3784
52.48143768310547	1219.4478759765625
55.81846237182617	1360.6171875
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320.3868103027344	1898.6788330078125
325.5437316894531	1708.1175537109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435514
PEPMASS=422.337044
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C24H43N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(28)27-21(24(29)30)20-22-25-18-19-26-22/h18-19,21H,2-17,20H2,1H3,(H,25,26)(H,27,28)(H,29,30)
INCHIAUX=FRUFTQNVAZPBOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435514
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435514
SCANS=3643
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138.06590270996094	125300.453125
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156.0766143798828	23212388.0
320.4151916503906	30485.134765625
360.3339538574219	40669.12890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435515
PEPMASS=439.363943
CHARGE=1
MSLEVEL=2
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SEQ=*..*
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INCHIAUX=FRUFTQNVAZPBOX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435515
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435515
SCANS=3603
55.05464172363281	8100.494140625
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116.07048034667969	80777.34375
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123.11693572998047	5477.126953125
130.09744262695312	25657.904296875
134.45877075195312	1993.3399658203125
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137.24378967285156	1743.231201171875
157.10870361328125	3334.894775390625
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159.0761260986328	2455.905029296875
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195.57972717285156	1629.36572265625
213.52658081054688	2116.100341796875
231.21957397460938	2448.973388671875
275.6167297363281	1827.71435546875
282.2781066894531	2555.494384765625
336.32562255859375	3165.902099609375
379.3324890136719	4400.0419921875
380.3164978027344	15978.7509765625
422.33660888671875	3042.409423828125
439.3637390136719	2347.41259765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435516
PEPMASS=380.353671
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C18:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=FTIQEVPFMLQJJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435516
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435516
SCANS=3655
54.034271240234375	7436.720703125
54.14066696166992	7377.62548828125
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112.08680725097656	5800976.0
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113.37435913085938	13927.5029296875
114.08686828613281	135869.515625
114.09364318847656	323382.71875
164.62425231933594	8712.7744140625
286.2980041503906	15152.3447265625
288.13623046875	10119.7080078125
301.5234069824219	9680.185546875
301.7537536621094	13140.953125
307.9452819824219	9040.048828125
393.4490966796875	9775.9921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435517
PEPMASS=413.373349
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h22H,2-21,25H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=VWYVABSAUVXYNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435517
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435517
SCANS=3723
55.05467987060547	82702.953125
56.04991912841797	393411.0
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176.245849609375	8965.943359375
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320.33013916015625	10648.83203125
323.00177001953125	11104.5087890625
329.8057861328125	11675.4892578125
337.4187927246094	10589.0400390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435518
PEPMASS=395.361575
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C18:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h22H,2-21,25H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=VWYVABSAUVXYNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435518
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435518
SCANS=3675
55.01812744140625	2194.662109375
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326.3315124511719	20038.712890625
377.35211181640625	28560.88671875
395.36285400390625	25178.849609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435519
PEPMASS=435.355159
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C18:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC(CCCCN)C(O)=O)=O
INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23(27)26-22(24(28)29)19-17-18-21-25/h22H,2-21,25H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=VWYVABSAUVXYNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435519
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435519
SCANS=3724
52.90995407104492	1318.7926025390625
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390.3338623046875	139409.171875
435.3559265136719	3863.78173828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435520
PEPMASS=372.310732
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C18:0 [M+H]+
PI=Dorrestein
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SMILES=CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h19,23H,2-18H2,1H3,(H,22,24)(H,25,26)
INCHIAUX=CLHUCXCVFSEJRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435520
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435520
SCANS=3812
54.29288101196289	1258.62353515625
57.0703010559082	10772.85546875
60.04480743408203	57076.76171875
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244.0806121826172	1531.151611328125
363.9986877441406	1543.4442138671875
396.3301086425781	1685.5899658203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435521
PEPMASS=354.300222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C18:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C21H41NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)22-19(18-23)21(25)26/h19,23H,2-18H2,1H3,(H,22,24)(H,25,26)
INCHIAUX=CLHUCXCVFSEJRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435521
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435521
SCANS=3823
55.054603576660156	3691.74658203125
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261.25335693359375	1853.0029296875
311.8936767578125	1808.895263671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435522
PEPMASS=386.326331
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C22H43NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20(25)23-21(19(2)24)22(26)27/h19,21,24H,3-18H2,1-2H3,(H,23,25)(H,26,27)
INCHIAUX=QJAXZXKQCLMPNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435522
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435522
SCANS=3821
50.96028137207031	1886.7747802734375
55.05471420288086	15147.830078125
56.049957275390625	293716.78125
57.03388595581055	7532.080078125
57.07033920288086	158289.765625
58.065555572509766	1762.206298828125
60.62395095825195	1537.6075439453125
65.33434295654297	1915.0771484375
65.9605712890625	1873.521728515625
66.59983825683594	1763.5758056640625
67.05455780029297	40696.10546875
67.11981964111328	1630.57470703125
69.07020568847656	25179.46484375
71.08580780029297	108250.6328125
72.529541015625	1633.8114013671875
74.02392578125	21106.1328125
74.06027221679688	1158748.5
75.04439544677734	4520.38818359375
81.0699691772461	44711.01171875
82.06507873535156	2026.611572265625
83.08565521240234	20888.85546875
84.04450225830078	21491.3125
85.02851104736328	6171.677734375
85.1012191772461	50787.76171875
95.0854721069336	81425.0859375
97.10132598876953	21816.685546875
102.05489349365234	463620.40625
109.1011734008789	25484.486328125
111.11676025390625	3361.98828125
113.9794692993164	1961.2469482421875
120.06543731689453	715933.9375
123.11664581298828	7735.96533203125
170.6504669189453	2134.1005859375
214.73092651367188	1952.3917236328125
235.60694885253906	2069.310302734375
292.2996826171875	3017.6142578125
304.8472900390625	2204.424560546875
322.310302734375	11101.3662109375
368.3132629394531	4359.91845703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435523
PEPMASS=471.357661
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C29H46N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(32)31-27(29(33)34)22-24-23-30-26-20-18-17-19-25(24)26/h17-20,23,27,30H,2-16,21-22H2,1H3,(H,31,32)(H,33,34)
INCHIAUX=QZMGCBALCCFOPR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435523
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435523
SCANS=3850
52.966224670410156	1672.93896484375
56.934814453125	1801.08447265625
57.07032012939453	13828.6298828125
67.05449676513672	5311.58154296875
69.070068359375	2091.013671875
69.57601928710938	1820.3165283203125
71.08565521240234	7542.1142578125
81.0699234008789	4737.52099609375
83.085693359375	2397.19921875
85.1012954711914	4994.03125
95.0854721069336	5792.79052734375
97.10071563720703	2713.96630859375
109.10139465332031	2955.423583984375
116.7062759399414	1803.0745849609375
118.0649185180664	18917.33984375
130.06504821777344	30988.685546875
132.08062744140625	47005.828125
135.03187561035156	1869.7523193359375
142.06463623046875	7002.34033203125
144.08065795898438	35398.8671875
146.05984497070312	229048.75
159.09156799316406	151999.796875
159.1051483154297	3934.6943359375
160.0753936767578	9230.1650390625
169.0757598876953	4535.07080078125
170.05979919433594	25510.8671875
187.0865478515625	2869.288818359375
188.07040405273438	338707.9375
212.9597625732422	1946.3355712890625
231.4408721923828	2005.958740234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435524
PEPMASS=448.341567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C27H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-26(30)28-25(27(31)32)22-23-18-20-24(29)21-19-23/h18-21,25,29H,2-17,22H2,1H3,(H,28,30)(H,31,32)
INCHIAUX=YKWCFTGLODSOSB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435524
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435524
SCANS=3810
53.00278091430664	2168.976806640625
55.054656982421875	15476.7958984375
56.04991912841797	3871.425537109375
57.0703010559082	90965.78125
60.54945755004883	1931.5025634765625
62.319419860839844	1788.248046875
65.03870391845703	3296.426025390625
66.559326171875	1922.433349609375
67.0545654296875	25890.48828125
69.07012939453125	19479.76171875
71.08576965332031	64517.83984375
73.19088745117188	1968.232177734375
73.73853302001953	2221.32177734375
74.09635925292969	2532.12109375
77.03877258300781	3654.316162109375
81.06996154785156	36895.3671875
83.0854263305664	16618.8515625
85.10121154785156	33921.37890625
87.39796447753906	2169.476806640625
91.05413818359375	133145.5625
93.0697021484375	3512.1005859375
95.04905700683594	20814.966796875
95.0854721069336	52543.09375
97.10124969482422	11498.1572265625
103.05396270751953	5504.033203125
107.04932403564453	2902.18408203125
109.06477355957031	6076.86376953125
109.10125732421875	20240.466796875
114.47074127197266	2108.201171875
118.06553649902344	4851.6181640625
119.04905700683594	303515.9375
121.06472778320312	11268.82421875
123.04390716552734	368283.25
123.11639404296875	4540.31103515625
136.07557678222656	1688849.25
137.05984497070312	6195.751953125
147.0349578857422	5127.71533203125
147.04383850097656	248166.390625
165.0545196533203	742769.0625
182.08102416992188	97444.2578125
185.5559844970703	2488.177490234375
229.1526641845703	2424.039306640625
241.12937927246094	2524.62939453125
242.04319763183594	2342.68994140625
307.9755554199219	2258.2802734375
428.77984619140625	2225.881103515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435525
PEPMASS=421.339813
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=PABA-C18:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC1=CC=C(C(O)=O)C=C1)=O
INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)26-23-20-18-22(19-21-23)25(28)29/h18-21H,2-17H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=HMXSDWGWAMLOJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435525
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435525
SCANS=3730
51.40946960449219	1315.99365234375
52.39716720581055	1615.82666015625
54.528114318847656	1439.994140625
57.07030487060547	2145.334716796875
59.09060287475586	1382.5849609375
63.38032150268555	1403.968505859375
70.06541442871094	5153.21142578125
72.08097076416016	4160.7548828125
83.06056213378906	2023.3446044921875
85.42876434326172	1780.02734375
89.49969482421875	1459.4683837890625
92.04700469970703	3255.7958984375
95.06031799316406	53544.296875
96.05802154541016	2823.353271484375
96.06368255615234	12554.9931640625
110.07122039794922	1861.7296142578125
112.0867691040039	33627.484375
113.09024047851562	6257.78857421875
121.10073852539062	3113.186279296875
138.05262756347656	12086.7119140625
144.0806427001953	64883.90625
152.07086181640625	3167.24658203125
167.62396240234375	1458.4857177734375
240.12191772460938	2185.85205078125
311.53253173828125	1813.593505859375
336.1063537597656	2229.4072265625
352.356689453125	5445.49169921875
365.4378356933594	1726.0076904296875
376.31842041015625	55636.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435526
PEPMASS=427.368008
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31)
INCHIAUX=AIIVCXFBTONHDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435526
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435526
SCANS=3940
55.01808547973633	2142.7470703125
55.054588317871094	9662.376953125
56.18264389038086	1858.3914794921875
57.07033157348633	35409.34765625
60.454410552978516	1782.8074951171875
64.13237762451172	2343.723876953125
67.05440521240234	11697.203125
67.64102935791016	2351.53173828125
67.68881225585938	1964.176513671875
69.06999969482422	12416.162109375
71.08575439453125	25887.18359375
77.92803955078125	1931.5567626953125
80.7435073852539	1803.1396484375
81.06986236572266	9657.9580078125
83.08557891845703	9200.7626953125
85.10108184814453	14149.0556640625
88.0753402709961	5897.89599609375
91.05420684814453	2169.37451171875
95.0853500366211	20833.353515625
97.10086059570312	6369.869140625
102.09125518798828	4170.77392578125
103.05413818359375	2600.054931640625
109.1010513305664	9724.35546875
115.05416107177734	6307.46484375
117.06978607177734	46751.5078125
118.06481170654297	6676.412109375
128.04876708984375	4371.193359375
132.0804901123047	30381.33203125
132.45159912109375	2240.444580078125
143.07290649414062	30601.462890625
144.08059692382812	3520071.5
145.0643310546875	10661.291015625
146.0968780517578	2816.21533203125
155.0594482421875	3049.6162109375
158.0966033935547	5933.15673828125
159.0912322998047	3136.837158203125
161.10693359375	6283.8291015625
172.07557678222656	27500.6328125
200.10647583007812	4044.730712890625
233.4776611328125	2365.3759765625
284.06976318359375	2374.737548828125
284.29412841796875	18113.296875
284.3192138671875	2057.060546875
310.308837890625	12617.6455078125
392.3250732421875	2356.0498046875
410.33941650390625	14493.93359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435527
PEPMASS=449.349754
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C18:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C28H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-28(31)29-23-22-25-24-30-27-20-18-17-19-26(25)27/h17-20,24,30H,2-16,21-23H2,1H3,(H,29,31)
INCHIAUX=AIIVCXFBTONHDU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435527
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435527
SCANS=3959
53.857261657714844	1352.3177490234375
69.71305847167969	1590.934326171875
69.98822021484375	1587.9324951171875
72.264892578125	1605.41650390625
76.02806854248047	1388.344970703125
77.42069244384766	1641.955810546875
84.27098846435547	1349.092041015625
88.6181640625	1499.4354248046875
89.62384796142578	1677.0509033203125
100.07589721679688	1716.766845703125
100.51039123535156	1853.162353515625
103.9595718383789	1766.9227294921875
104.73649597167969	1542.45166015625
140.38031005859375	1973.3699951171875
152.18301391601562	1904.252197265625
174.13742065429688	2313.23583984375
181.455810546875	1810.6531982421875
192.9123077392578	1646.0615234375
249.6181182861328	1755.5921630859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435528
PEPMASS=370.3316
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)
INCHIAUX=CCGXSETVBNBVKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435528
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435528
SCANS=3849
50.126853942871094	1499.9814453125
53.00260925292969	2023.9215087890625
55.0546989440918	13549.9091796875
57.07033157348633	100024.34375
60.06882858276367	1856.395751953125
61.671546936035156	1729.26953125
67.0545425415039	28502.654296875
68.04974365234375	8220.6181640625
69.03378295898438	59647.55859375
69.07012939453125	18495.146484375
71.08578491210938	77600.03125
81.06999206542969	34953.12109375
83.08563995361328	17744.296875
85.10122680664062	44573.2265625
86.06007385253906	1598208.875
87.0440444946289	309061.3125
95.08541107177734	52678.203125
97.10098266601562	13935.203125
104.07049560546875	249602.703125
109.10107421875	21061.990234375
111.11695861816406	2098.5283203125
123.11685180664062	4932.1513671875
147.00038146972656	2156.0302734375
187.50372314453125	2085.620849609375
262.2239685058594	1911.6033935546875
273.3431091308594	1880.554443359375
293.6318664550781	2037.9820556640625
335.3398132324219	1875.2552490234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435529
PEPMASS=392.313256
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C18:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C22H43NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)23-20-17-19-22(25)26/h2-20H2,1H3,(H,23,24)(H,25,26)
INCHIAUX=CCGXSETVBNBVKJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435529
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435529
SCANS=3844
52.99442672729492	1256.1134033203125
53.1754264831543	1200.990966796875
67.25933074951172	1332.043212890625
68.37083435058594	1265.1820068359375
95.06023406982422	9611.294921875
104.3674545288086	1434.696533203125
112.08682250976562	3398.35888671875
198.9564666748047	1572.943359375
208.11985778808594	1673.43994140625
246.17913818359375	1674.514404296875
298.06976318359375	1812.206298828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435530
PEPMASS=354.373077
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435530
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435530
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284.2945861816406	856261.3125
312.3257751464844	4758.18115234375
354.37286376953125	1180077.375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435531
PEPMASS=707.738601
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C18:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=BNMNWSJQGWRNAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435531
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435531
SCANS=4055
55.018306732177734	2476.605224609375
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348.951416015625	3559.791748046875
354.3729248046875	1259359.0
607.6161499023438	3126.681396484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435532
PEPMASS=392.327416
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
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PI=Dorrestein
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INCHIAUX=BNMNWSJQGWRNAD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435532
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435532
SCANS=3500
50.839935302734375	1642.2034912109375
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374.31658935546875	10417.48046875
392.3270568847656	3958.158203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435533
PEPMASS=399.3217
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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NAME=Asn-C18:0 [M+H]+
PI=Dorrestein
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INCHIAUX=VRILDFZVOKYPHW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435533
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435533
SCANS=3798
53.00263977050781	2625.769775390625
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144.0805206298828	3365.308349609375
276.9001159667969	1833.83984375
284.2944641113281	44502.6171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435535
PEPMASS=442.363774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=QZDYZCUCGOGWBZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435535
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435535
SCANS=3804
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284.2947998046875	24961.0859375
385.66876220703125	2427.362060546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435536
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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INCHIAUX=UZBYDUROXBVXCF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435536
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435536
SCANS=3720
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382.3307800292969	17929.5546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435538
PEPMASS=384.347051
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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NAME=Val-C18:0 [M+H]+
PI=Dorrestein
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SMILES=CCCCCCCCCCCCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C23H45NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(25)24-22(20(2)3)23(26)27/h20,22H,4-19H2,1-3H3,(H,24,25)(H,26,27)
INCHIAUX=SIPMISGYHBUSIB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435538
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435538
SCANS=3870
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69.07020568847656	17973.869140625
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72.08100128173828	1761196.875
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78.2746353149414	1578.9053955078125
81.06991577148438	32103.79296875
83.08563232421875	19002.232421875
85.10124206542969	39938.89453125
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93.89996337890625	2136.9443359375
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100.07571411132812	10310.669921875
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118.08612823486328	311733.125
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141.03741455078125	1934.0810546875
148.57997131347656	1901.8519287109375
227.75250244140625	2347.23291015625
258.6163330078125	2281.03076171875
262.7882080078125	2371.315185546875
284.9798889160156	2142.71435546875
329.4876708984375	2003.96826171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435539
PEPMASS=378.347948
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=FHBOYXKBPAFZJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435539
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435539
SCANS=3660
54.03437805175781	118145.8671875
55.05469512939453	126450.5078125
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248.24020385742188	170314.15625
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284.2942199707031	306868.59375
310.2691650390625	155413.96875
378.34765625	275014.21875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435540
PEPMASS=400.329224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C18:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C23H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)26-19-18-22-24-20-21-25-22/h20-21H,2-19H2,1H3,(H,24,25)(H,26,27)
INCHIAUX=FHBOYXKBPAFZJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435540
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435540
SCANS=3700
53.002559661865234	2234.917236328125
55.05467987060547	16234.6328125
56.04951858520508	1771.7099609375
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59.04936599731445	1894.8638916015625
60.761531829833984	1442.8778076171875
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81.07017517089844	2296.569580078125
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101.09603118896484	1717.0430908203125
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121.06472778320312	24264.45703125
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130.30845642089844	1516.5731201171875
144.08029174804688	10718.728515625
145.08412170410156	5881.29052734375
149.77638244628906	1958.3497314453125
168.6666259765625	1772.84765625
400.3309326171875	11901.3154296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435541
PEPMASS=755.687877
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C18:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C23H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(27)26-19-18-22-24-20-21-25-22/h20-21H,2-19H2,1H3,(H,24,25)(H,26,27)
INCHIAUX=FHBOYXKBPAFZJL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435541
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435541
SCANS=3652
52.34849166870117	6005.60595703125
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159.43922424316406	6055.1171875
273.2252502441406	8303.798828125
284.2934875488281	15120.447265625
360.3350830078125	29644.71484375
378.3473815917969	480754.46875
468.0147705078125	7445.291015625
574.3287353515625	8632.5732421875
684.9472045898438	8990.771484375
777.0374145507812	7648.53857421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435542
PEPMASS=355.368096
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NCCCCN)=O
INCHI=InChI=1S/C22H46N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(25)24-21-18-17-20-23/h2-21,23H2,1H3,(H,24,25)
INCHIAUX=PDKVPYKQBCYMPI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435542
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435542
SCANS=3645
55.05467224121094	55795.82421875
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218.86851501464844	3846.935302734375
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267.26873779296875	19871.259765625
284.29461669921875	149373.234375
338.34149169921875	494011.9375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435543
PEPMASS=428.336865
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B3_54_C18_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C18:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C24H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-22(26)25-21(24(29)30)18-17-20-23(27)28/h21H,2-20H2,1H3,(H,25,26)(H,27,28)(H,29,30)
INCHIAUX=XMYPTQSWINCGON-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435543
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435543
SCANS=3794
53.09335708618164	1555.5159912109375
55.01823043823242	14214.97265625
55.05462646484375	4955.583984375
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162.07595825195312	48658.4296875
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185.28443908691406	2294.0439453125
321.7437744140625	2032.062744140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435545
PEPMASS=370.331354
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCC(NC(C(O)=O)C)=O
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INCHIAUX=BBAMYROUMOBZRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435545
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435545
SCANS=3873
52.67771530151367	1328.4483642578125
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304.4498596191406	1667.1307373046875
334.4158630371094	1961.0616455078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435546
PEPMASS=428.336951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C19:0 [M+H]+
PI=Dorrestein
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SMILES=CCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C24H45NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(26)25-21(24(29)30)19-20-23(27)28/h21H,2-20H2,1H3,(H,25,26)(H,27,28)(H,29,30)
INCHIAUX=SMKIPHDXOMDNDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435546
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435546
SCANS=3813
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224.30197143554688	2172.913330078125
421.382080078125	1940.3489990234375
434.21063232421875	2648.9873046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435547
PEPMASS=446.362292
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C19:0 [M+H]+
PI=Dorrestein
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SMILES=CCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C28H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20-23-27(30)29-26(28(31)32)24-25-21-18-17-19-22-25/h17-19,21-22,26H,2-16,20,23-24H2,1H3,(H,29,30)(H,31,32)
INCHIAUX=RSXXDPZXTNQIHH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435547
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435547
SCANS=3917
62.13958740234375	1380.5594482421875
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166.0859375	4670.2451171875
167.3392333984375	2032.8179931640625
324.1813659667969	1662.392578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435548
PEPMASS=485.373274
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435548
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435548
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222.5349884033203	2356.1416015625
402.5992431640625	2188.762451171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435549
PEPMASS=462.357369
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
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INCHIAUX=KZSGJQCHQWJHJT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435549
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435549
SCANS=3843
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136.07550048828125	216438.6875
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182.0807647705078	15262.3466796875
220.46697998046875	1955.5850830078125
246.56338500976562	1719.5604248046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435550
PEPMASS=441.383616
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C19:0 [M+H]+
PI=Dorrestein
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INCHIAUX=SVHQQAYRBUGTAF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435550
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435550
SCANS=3991
51.3275260925293	1797.1212158203125
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200.10572814941406	4048.8603515625
274.65185546875	2642.505615234375
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324.32794189453125	12128.884765625
382.3362731933594	2626.69921875
424.3553771972656	21400.779296875
443.4881286621094	2297.18408203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435551
PEPMASS=463.365227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C19:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C29H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-29(32)30-24-23-26-25-31-28-21-19-18-20-27(26)28/h18-21,25,31H,2-17,22-24H2,1H3,(H,30,32)
INCHIAUX=SVHQQAYRBUGTAF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435551
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435551
SCANS=3972
51.98647689819336	1517.915283203125
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108.03199005126953	1708.3404541015625
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168.8850555419922	1883.0323486328125
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226.24066162109375	1770.8258056640625
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463.0486145019531	1944.2406005859375
469.52703857421875	1763.889404296875
483.1125793457031	1986.355712890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435552
PEPMASS=455.395413
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
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INCHIAUX=NUXKOQCVGSQCKY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435552
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435552
SCANS=3654
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435553
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CHARGE=1
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SEQ=*..*
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INCHIAUX=XHBDWDYFYNAHOW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435553
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435553
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435554
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SEQ=*..*
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INCHIAUX=XHBDWDYFYNAHOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435554
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435554
SCANS=3830
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333.03973388671875	1660.3482666015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435555
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INCHIAUX=RHVFTTQGFIJIMJ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435555
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435555
SCANS=4359
51.984893798828125	1630.45703125
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232.929443359375	2587.609375
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298.30975341796875	8370.138671875
320.36749267578125	2458.257568359375
458.6988830566406	2249.412841796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435556
PEPMASS=478.361082
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=RHVFTTQGFIJIMJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435556
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435556
SCANS=3869
60.72150421142578	1610.046630859375
72.80078125	2164.521484375
87.39836120605469	1703.8414306640625
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138.0522003173828	2426.64501953125
152.07940673828125	3045.89990234375
153.06378173828125	4532.62646484375
198.08572387695312	5197.4609375
496.2611999511719	2352.953857421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435557
PEPMASS=427.352841
CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435557
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435557
SCANS=3836
50.73756408691406	1637.873291015625
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63.93627166748047	1714.261962890625
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213.62936401367188	2207.56103515625
227.50135803222656	3486.663818359375
298.30999755859375	37296.1328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435558
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CHARGE=1
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
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INCHIAUX=IEQVSICJEYZAGJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435558
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435558
SCANS=3832
52.725032806396484	1347.36083984375
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196.24948120117188	2207.816650390625
216.6361083984375	1669.4024658203125
278.4679870605469	1789.0684814453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435559
PEPMASS=356.315652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
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INCHIAUX=CRJZWGCZFOXGEL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435559
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435559
SCANS=3861
54.309539794921875	1242.8450927734375
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123.11673736572266	4520.0478515625
153.04661560058594	1562.696533203125
235.6103515625	1586.65380859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435560
PEPMASS=436.352693
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
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PI=Dorrestein
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SMILES=CCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
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INCHIAUX=MVAGPCAGHWWGMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435560
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435560
SCANS=3671
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156.0766143798828	23843120.0
372.3359680175781	22384.73046875
374.351806640625	20495.09765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435561
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=MVAGPCAGHWWGMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435561
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435561
SCANS=3684
61.43779754638672	1382.7960205078125
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160.0609130859375	1958.9102783203125
178.0585479736328	169325.28125
217.71484375	2104.820068359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435562
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INCHIAUX=ZGVAMTRKJFJDLB-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435562
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435562
SCANS=4352
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129.13870239257812	7400.9462890625
130.04966735839844	310048.15625
130.08604431152344	1628467.0
137.13218688964844	7090.6845703125
144.08067321777344	35252.95703125
147.0760498046875	32346.3828125
147.11256408691406	214715.625
256.1801452636719	3410.8369140625
268.67987060546875	2854.686279296875
298.3099060058594	22598.771484375
338.3408203125	40229.875
339.3447265625	191566.859375
343.00653076171875	3587.3642578125
350.18804931640625	3244.5361328125
352.3549499511719	5111.47607421875
353.3600769042969	65007.8984375
410.41888427734375	35129.54296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435563
PEPMASS=430.334513
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C24H47NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)25-22(24(27)28)20-21-29-2/h22H,3-21H2,1-2H3,(H,25,26)(H,27,28)
INCHIAUX=MKOFTHAXMVIAGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435563
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435563
SCANS=3893
51.168453216552734	1610.8916015625
54.78921890258789	1462.4632568359375
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57.070308685302734	14400.1796875
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63.868587493896484	1421.51904296875
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80.16106414794922	1622.797119140625
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102.05502319335938	14289.71875
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133.0315704345703	69713.5625
150.05825805664062	34079.3515625
257.8599548339844	1915.8245849609375
275.5989685058594	1817.9051513671875
336.32611083984375	3217.05419921875
341.4808044433594	1785.6363525390625
382.33184814453125	3312.447998046875
441.33526611328125	1762.7373046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435564
PEPMASS=447.3657
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C19:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O
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INCHIAUX=MKOFTHAXMVIAGL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435564
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435564
SCANS=3912
56.873844146728516	1269.1663818359375
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59.25728988647461	1619.7008056640625
63.41015625	1462.4769287109375
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100.129638671875	1675.04345703125
103.05398559570312	6518.79638671875
120.08068084716797	212350.0
121.07549285888672	4327.17529296875
121.08404541015625	82159.328125
131.04901123046875	5860.39599609375
132.05264282226562	3595.0703125
149.06021118164062	3752.317138671875
166.08656311035156	13845.53515625
167.08999633789062	6468.8251953125
271.6597595214844	1893.3714599609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435565
PEPMASS=413.374132
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C24H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-23(27)26-22(24(28)29)19-18-21-25/h22H,2-21,25H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=LMFYQLMUIJFOHX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435565
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435565
SCANS=4351
55.054786682128906	14741.0107421875
57.070281982421875	175013.171875
58.0652961730957	3579.1884765625
67.05455780029297	36545.75
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85.10118103027344	75558.5390625
87.05521392822266	51890.96875
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102.09134674072266	4235.78759765625
109.10102081298828	42350.38671875
111.11650085449219	5556.25537109375
112.1116714477539	5526.1416015625
115.0864486694336	656652.6875
116.07042694091797	1456962.75
123.1166763305664	10428.0048828125
133.0605010986328	40794.9140625
133.09690856933594	108487.3828125
133.10716247558594	4085.787841796875
144.0807647705078	16782.35546875
155.2659912109375	3337.779296875
170.66798400878906	3008.583740234375
214.29698181152344	3203.34228515625
242.78598022460938	2839.001708984375
297.3752136230469	2748.02490234375
298.3101806640625	28447.1015625
300.46856689453125	2619.174560546875
320.3295593261719	3353.432861328125
324.3267822265625	2746.993408203125
396.3453369140625	5283.72021484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435566
PEPMASS=400.341786
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C23H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21(26)24-22(20(2)25)23(27)28/h20,22,25H,3-19H2,1-2H3,(H,24,26)(H,27,28)
INCHIAUX=XTSOKDUGOCPXMZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435566
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435566
SCANS=3844
50.19956588745117	2013.5089111328125
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120.06536865234375	858434.75
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126.74130249023438	2219.941650390625
137.1322479248047	2859.487548828125
162.1796112060547	2222.324462890625
191.06787109375	2047.366943359375
267.9213562011719	3422.21533203125
306.31304931640625	7991.283203125
336.32635498046875	13515.78515625
382.3291320800781	6643.84375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435567
PEPMASS=398.362518
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C24H47NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(26)25-23(21(2)3)24(27)28/h21,23H,4-20H2,1-3H3,(H,25,26)(H,27,28)
INCHIAUX=IECMTCHBABUCJJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435567
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435567
SCANS=3907
55.05208206176758	2142.751953125
55.054691314697266	42900.8828125
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56.130279541015625	1312.667724609375
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88.60426330566406	1813.0653076171875
91.87675476074219	1885.3660888671875
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118.08609008789062	111386.203125
123.11641693115234	2578.888427734375
282.4644470214844	1900.33544921875
355.59759521484375	1818.0177001953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435568
PEPMASS=384.347043
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)24-21-18-20-23(26)27/h2-21H2,1H3,(H,24,25)(H,26,27)
INCHIAUX=RHYWEYNXQBLULK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435568
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435568
SCANS=3883
53.00272750854492	4832.6259765625
55.054683685302734	20456.2890625
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58.00585174560547	2010.0213623046875
58.065704345703125	2393.054931640625
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104.07049560546875	471131.90625
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111.11626434326172	4150.76171875
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227.0688018798828	2115.1552734375
356.56591796875	2221.75048828125
398.9310302734375	2269.20361328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435569
PEPMASS=406.328774
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C19:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-22(25)24-21-18-20-23(26)27/h2-21H2,1H3,(H,24,25)(H,26,27)
INCHIAUX=RHYWEYNXQBLULK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435569
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435569
SCANS=3891
50.827110290527344	1314.39208984375
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182.34251403808594	1528.4443359375
192.5189208984375	1578.8658447265625
210.98143005371094	1864.793212890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435570
PEPMASS=392.363247
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B4_54_C19_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C19:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C24H45N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-24(28)27-20-19-23-25-21-22-26-23/h21-22H,2-20H2,1H3,(H,25,26)(H,27,28)
INCHIAUX=ZYTMRQUNJOTXGU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435570
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435570
SCANS=3665
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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119.4643325805664	1548.8978271484375
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123.11670684814453	2394.496337890625
163.75189208984375	2030.612060546875
239.89366149902344	1608.02490234375
367.58746337890625	1629.8701171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435579
PEPMASS=455.399248
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=PMYMGHIVWFOOOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435579
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435579
SCANS=4027
50.590145111083984	1551.32177734375
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312.32611083984375	11556.0048828125
338.3415222167969	9514.4033203125
438.37158203125	17612.708984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435580
PEPMASS=477.380962
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C20:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C30H50N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h19-22,26,32H,2-18,23-25H2,1H3,(H,31,33)
INCHIAUX=PMYMGHIVWFOOOS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435580
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435580
SCANS=4037
52.87456130981445	1454.5234375
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273.8160400390625	1785.5531005859375
314.27728271484375	1883.626953125
410.98089599609375	2386.357666015625
443.5834655761719	1889.1402587890625
469.063232421875	1726.557373046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435581
PEPMASS=382.404071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NCCCCC)=O
INCHI=InChI=1S/C25H51NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(27)26-24-22-6-4-2/h3-24H2,1-2H3,(H,26,27)
INCHIAUX=DOKXHJMNQVKAPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435581
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435581
SCANS=4182
50.87151336669922	1527.0465087890625
53.002655029296875	11832.4677734375
55.018104553222656	4324.826171875
55.05470275878906	21574.849609375
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312.3257751464844	498857.0625
340.3585205078125	3548.19970703125
382.4040222167969	768385.1875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435582
PEPMASS=763.80094
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C20:0 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHI=InChI=1S/C25H51NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(27)26-24-22-6-4-2/h3-24H2,1-2H3,(H,26,27)
INCHIAUX=DOKXHJMNQVKAPW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435582
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435582
SCANS=4188
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189.32391357421875	2970.1982421875
200.2009735107422	4049.299072265625
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330.637939453125	2675.166259765625
379.3507995605469	3326.610107421875
382.4039611816406	1173889.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435583
PEPMASS=469.41086
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O
INCHI=InChI=1S/C26H52N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(31)30-23(25(32)33)20-19-22-29-26(27)28/h23H,2-22H2,1H3,(H,30,31)(H,32,33)(H4,27,28,29)
INCHIAUX=HJNNTDRCBKDISD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435583
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435583
SCANS=3672
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410.36248779296875	761413.5
452.383056640625	105752.7109375
469.406982421875	114223.03125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435584
PEPMASS=491.392558
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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INCHIAUX=HJNNTDRCBKDISD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435584
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435584
SCANS=3667
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431.3611145019531	60021.1640625
474.3625793457031	3453.2548828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435585
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MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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INCHIAUX=TUBAEKQSBQVJME-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435585
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435585
SCANS=3860
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153.13119506835938	1748.3184814453125
158.7594451904297	2050.737548828125
312.3262023925781	25052.857421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435586
PEPMASS=470.395164
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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INCHIAUX=LJIMXACWYANPTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435586
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435586
SCANS=4331
53.00258255004883	5161.7119140625
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141.06564331054688	16556.43359375
142.0496368408203	10859.2099609375
151.14871215820312	2804.93505859375
158.0924072265625	8603.8544921875
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175.11917114257812	3294.09619140625
202.9052276611328	2170.1220703125
312.3253479003906	16406.01953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435587
PEPMASS=492.376778
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C20:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=LJIMXACWYANPTC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435587
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435587
SCANS=3981
58.49227523803711	1593.373779296875
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178.51531982421875	2234.51025390625
181.05894470214844	5586.20556640625
198.08441162109375	11331.4970703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435588
PEPMASS=441.368227
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
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INCHIAUX=DJNUPXYAJKVMKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435588
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435588
SCANS=3879
55.054622650146484	6920.45947265625
56.04993438720703	13950.2470703125
57.07030487060547	59259.0390625
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128.07058715820312	2333.892578125
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148.06048583984375	2361.484619140625
163.8598175048828	1952.2601318359375
190.6437530517578	2572.9111328125
234.2076873779297	1999.41015625
312.3261413574219	32057.560546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435589
PEPMASS=463.350119
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C20:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
INCHI=InChI=1S/C25H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24(29)27-22(25(30)31)20-21-23(26)28/h22H,2-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)
INCHIAUX=DJNUPXYAJKVMKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435589
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435589
SCANS=3888
50.71626663208008	1420.0169677734375
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152.03152465820312	18762.84375
169.0585479736328	6460.6611328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435590
PEPMASS=442.352663
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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PI=Dorrestein
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SMILES=CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
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INCHIAUX=JDMBMNFESNNWAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435590
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435590
SCANS=3835
55.054813385009766	11097.8984375
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60.11133575439453	1618.3326416015625
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102.05489349365234	241829.40625
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218.99862670898438	2213.854736328125
234.63168334960938	2108.17578125
247.32826232910156	1877.767578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435591
PEPMASS=370.331395
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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SMILES=CCCCCCCCCCCCCCCCCCCC(NCC(O)=O)=O
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INCHIAUX=MUNNIYAZGQGMQR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435591
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435591
SCANS=3889
53.00255584716797	2617.27490234375
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57.07030487060547	84059.2734375
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232.5467987060547	1539.6671142578125
240.16452026367188	1717.5665283203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435592
PEPMASS=450.368286
CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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INCHIAUX=RJKSWFIHCHALIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435592
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435592
SCANS=3701
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388.36981201171875	45386.4375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435593
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
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INCHIAUX=RJKSWFIHCHALIC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435593
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435593
SCANS=3709
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468.9462585449219	1863.122802734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435594
PEPMASS=426.393825
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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SMILES=CCCCCCCCCCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
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INCHIAUX=HZJVLRUHURQUMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435594
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435594
SCANS=3954
57.07017135620117	7266.3203125
67.0544204711914	2153.962646484375
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132.101806640625	22460.91015625
193.12123107910156	1656.236328125
247.8412322998047	1892.0791015625
258.3533020019531	1745.5841064453125
334.27703857421875	1662.5965576171875
386.2505187988281	1819.6832275390625
453.44964599609375	1675.49560546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435595
PEPMASS=408.384869
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=HZJVLRUHURQUMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435595
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435595
SCANS=3691
57.07027816772461	108323.9140625
58.07365798950195	39435.26171875
60.43085479736328	7001.54248046875
67.04180145263672	11447.416015625
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113.08355712890625	468745.875
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114.08692169189453	119098.6015625
114.0936279296875	265409.1875
121.03484344482422	8652.7353515625
124.76063537597656	9184.150390625
220.65524291992188	8491.376953125
224.1123809814453	9992.7724609375
278.8927307128906	10661.447265625
408.38525390625	17785.986328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435596
PEPMASS=427.389222
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NC(CCCN)C(O)=O)=O
INCHI=InChI=1S/C25H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(28)27-23(25(29)30)20-19-22-26/h23H,2-22,26H2,1H3,(H,27,28)(H,29,30)
INCHIAUX=CJUPJMMWKNFPLG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435596
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435596
SCANS=3662
53.00271987915039	1890.0938720703125
55.05241012573242	2026.601806640625
55.05467224121094	14157.2900390625
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85.10116577148438	44308.55078125
87.09164428710938	21882.439453125
88.07569885253906	19640.640625
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99.0439682006836	8315.3642578125
109.10104370117188	20280.447265625
111.11658477783203	5665.0693359375
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112.95794677734375	2004.8974609375
115.08650207519531	1290002.0
116.07048034667969	557547.875
123.11644744873047	7682.849609375
129.10256958007812	4927.6982421875
130.04989624023438	7687.56640625
130.0860595703125	26317.634765625
133.09701538085938	41852.2890625
138.12725830078125	2581.0107421875
144.08078002929688	16170.5986328125
147.11277770996094	4635.130859375
152.1431121826172	3405.77099609375
166.15867614746094	3313.268798828125
192.91436767578125	2218.348876953125
201.7694549560547	2585.072265625
223.0100860595703	4247.0107421875
225.6719512939453	3403.39013671875
294.3139343261719	2383.2060546875
312.3257141113281	8660.779296875
320.3296203613281	2506.52392578125
373.5757141113281	2317.533935546875
410.3623046875	7996.3154296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435597
PEPMASS=460.378002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C29H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-28(31)30-27(29(32)33)25-26-22-19-18-20-23-26/h18-20,22-23,27H,2-17,21,24-25H2,1H3,(H,30,31)(H,32,33)
INCHIAUX=ADMQWWIZTUPYKA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435597
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435597
SCANS=3945
51.38792419433594	1813.9959716796875
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103.05400085449219	26411.982421875
107.04887390136719	11238.873046875
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120.08060455322266	1173973.25
128.62489318847656	2018.9915771484375
131.04896545410156	30289.400390625
149.05966186523438	17517.6328125
166.08599853515625	87486.6875
240.39747619628906	2117.75
295.9787902832031	2434.72216796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435598
PEPMASS=400.341919
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CO)=O
INCHI=InChI=1S/C23H45NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22(26)24-21(20-25)23(27)28/h21,25H,2-20H2,1H3,(H,24,26)(H,27,28)
INCHIAUX=PSZHKLSABMFMBA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435598
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435598
SCANS=3871
57.070274353027344	13142.0966796875
60.044761657714844	73987.3828125
66.85192108154297	1648.023193359375
67.0544204711914	4565.634765625
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71.08576965332031	10557.1904296875
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83.08582305908203	3104.92626953125
85.10118865966797	3639.476806640625
88.0392074584961	21012.16796875
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102.362060546875	1602.347412109375
106.04974365234375	72786.53125
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162.54742431640625	1943.4525146484375
222.2064208984375	1708.4171142578125
267.8682861328125	1743.470703125
296.21124267578125	1736.2271728515625
379.6354064941406	1641.1920166015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435599
PEPMASS=414.357465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C24H47NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h21,23,26H,3-20H2,1-2H3,(H,25,27)(H,28,29)
INCHIAUX=ASELMWMLBBGGEO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435599
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435599
SCANS=3878
50.20065689086914	2598.0029296875
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102.05487060546875	247301.15625
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120.06539916992188	532108.5
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392.0680236816406	1940.420654296875
396.3457336425781	6089.3056640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435600
PEPMASS=499.388828
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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INCHIAUX=SDJCGHMXDBDKBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435600
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435600
SCANS=3898
52.607852935791016	1604.4810791015625
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170.05972290039062	41438.9453125
188.07041931152344	623128.375
420.3669128417969	2248.886962890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435601
PEPMASS=476.372831
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHI=InChI=1S/C29H49NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-28(32)30-27(29(33)34)24-25-20-22-26(31)23-21-25/h20-23,27,31H,2-19,24H2,1H3,(H,30,32)(H,33,34)
INCHIAUX=BMFDOMNCFYFNSK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435601
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435601
SCANS=3862
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400.5157775878906	2267.81591796875
412.048583984375	1893.25
447.28436279296875	1794.532958984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435602
PEPMASS=412.378187
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C25H49NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(27)26-24(22(2)3)25(28)29/h22,24H,4-21H2,1-3H3,(H,26,27)(H,28,29)
INCHIAUX=FTXKOKZRZGVKHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435602
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435602
SCANS=3937
53.00263595581055	2111.74267578125
53.03912353515625	1845.8662109375
55.052059173583984	3622.3427734375
55.05470275878906	66272.15625
56.049835205078125	2842.276123046875
57.057743072509766	5233.5146484375
57.07032012939453	46548.5625
67.05455780029297	14666.1337890625
69.07007598876953	9936.4033203125
71.08585357666016	30681.16015625
72.08102416992188	834140.0625
74.09674835205078	2052.03173828125
81.06999206542969	16848.22265625
83.08563995361328	7894.3515625
85.10131072998047	14180.09765625
95.08552551269531	21534.08984375
97.10113525390625	6267.904296875
100.07543182373047	21563.5625
101.06004333496094	2237.270751953125
107.8342056274414	1763.9954833984375
109.10120391845703	6031.953125
110.18939971923828	1738.13037109375
118.08611297607422	163256.828125
123.11653137207031	3140.0185546875
134.95877075195312	1945.4798583984375
138.0602264404297	1571.1845703125
150.66824340820312	1856.341796875
154.8385772705078	1594.7137451171875
248.96682739257812	2008.463134765625
288.7635192871094	1898.1419677734375
316.9352722167969	2099.980224609375
343.447509765625	1919.125244140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435603
PEPMASS=432.344521
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=PABA-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NC1=CC=C(C(O)=O)C=C1)=O
INCHI=InChI=1S/C27H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-26(29)28-25-22-20-24(21-23-25)27(30)31/h20-23H,2-19H2,1H3,(H,28,29)(H,30,31)
INCHIAUX=OAOPYLCUODSMLV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435603
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435603
SCANS=3982
55.05453872680664	2557.52001953125
57.07032012939453	20468.58984375
57.14462661743164	1424.25244140625
67.05448913574219	3253.03173828125
69.0699234008789	1952.69384765625
71.08573913574219	12177.6630859375
74.48106384277344	1532.7156982421875
76.88401794433594	1482.671142578125
81.07009887695312	2590.12060546875
83.0855484008789	3220.903564453125
85.10121154785156	4964.31005859375
91.0541000366211	7982.2861328125
93.0698013305664	20028.330078125
95.04914093017578	5237.36572265625
95.08547973632812	4262.1357421875
103.05409240722656	10786.1083984375
106.10716247558594	1558.0262451171875
107.95148468017578	1584.207275390625
109.10115814208984	4631.20361328125
117.99323272705078	1817.7950439453125
121.06465911865234	417624.6875
138.09141540527344	8274.796875
158.66510009765625	1606.997802734375
276.0117492675781	1758.6217041015625
312.9347229003906	1744.765869140625
364.474365234375	1945.875
368.1632385253906	1975.955810546875
368.6075134277344	1931.2950439453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435604
PEPMASS=398.362712
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)
INCHIAUX=OUKRVCUJLIEVJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435604
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435604
SCANS=3924
51.265480041503906	1758.586181640625
53.0026969909668	4145.28759765625
53.76365661621094	1698.9168701171875
55.05474853515625	15931.646484375
57.07032775878906	170815.359375
64.98123168945312	1934.10009765625
67.0545425415039	45532.828125
68.04987335205078	10623.0751953125
69.0337905883789	98813.90625
69.07018280029297	35489.5390625
69.75634002685547	1914.8087158203125
70.61271667480469	2037.1435546875
71.08578491210938	110959.46875
72.35172271728516	1985.608642578125
81.06995391845703	60961.10546875
83.0855712890625	25541.623046875
85.0651626586914	2173.9150390625
85.09589385986328	4056.9033203125
85.10125732421875	61642.1875
85.10614776611328	4481.27197265625
86.06006622314453	2474537.25
87.04402923583984	513886.40625
90.14915466308594	2261.72509765625
95.08544921875	78233.671875
97.10120391845703	19016.658203125
99.36627960205078	2602.037841796875
104.07048034667969	392274.9375
109.10115051269531	30447.16796875
111.11663055419922	4967.2060546875
123.11663818359375	8386.81640625
141.65394592285156	2136.41357421875
277.8417663574219	2106.1640625
391.64105224609375	2393.49658203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435605
PEPMASS=420.344232
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C20:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C24H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h2-22H2,1H3,(H,25,26)(H,27,28)
INCHIAUX=OUKRVCUJLIEVJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435605
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435605
SCANS=3919
65.21649932861328	1350.5281982421875
69.61051940917969	1398.1077880859375
80.9654541015625	1535.3509521484375
93.39860534667969	1422.00927734375
111.13580322265625	1421.0186767578125
114.36963653564453	1523.5330810546875
129.53274536132812	1496.44970703125
130.01817321777344	2048.3447265625
146.4297332763672	1649.1278076171875
170.75457763671875	1567.098876953125
207.9769287109375	1835.4031982421875
292.75	1732.330810546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435606
PEPMASS=406.378841
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=JNMYQLYYNCVXJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435606
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435606
SCANS=3677
51.207576751708984	131848.96875
54.034244537353516	268731.96875
55.05480194091797	224865.890625
56.04981994628906	198196.53125
57.07029342651367	4729983.0
67.04196166992188	576380.625
67.05451202392578	575770.1875
68.04975891113281	20904292.0
69.07007598876953	512980.21875
71.08574676513672	3600246.75
81.04448699951172	228044.984375
81.07000732421875	736651.8125
81.63925170898438	364484.84375
82.05237579345703	255098.375
83.06040954589844	27289554.0
83.08563995361328	289043.375
85.10128021240234	1536522.875
86.05999755859375	316972.96875
95.06024932861328	636137664.0
97.100830078125	334552.15625
97.46824645996094	210707.53125
109.10134887695312	360574.84375
110.0710678100586	773252.4375
112.08674621582031	389464768.0
205.91163635253906	233736.765625
312.32476806640625	546505.125
392.1925964355469	172195.421875
406.3780517578125	772408.75
420.1003112792969	200941.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435607
PEPMASS=428.36069
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C20:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NCCC1=NC=CN1)=O
INCHI=InChI=1S/C25H47N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h22-23H,2-21H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=JNMYQLYYNCVXJM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435607
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435607
SCANS=3692
51.39413070678711	1281.6468505859375
57.07037353515625	2283.50390625
63.381439208984375	1437.28125
69.07012939453125	1760.5943603515625
70.06549835205078	14603.6796875
71.06879425048828	3211.61376953125
71.08576202392578	2451.498779296875
84.04462432861328	1829.1895751953125
84.08087921142578	29169.671875
85.08421325683594	7685.04052734375
92.09638214111328	2094.530029296875
92.44058227539062	1704.97509765625
94.96416473388672	1842.581787109375
109.10098266601562	2103.66357421875
115.08670806884766	10219.2548828125
116.08995056152344	1995.7984619140625
130.04969787597656	2486.495361328125
130.08595275878906	2423.4150390625
138.05491638183594	2203.0771484375
144.0813446044922	3422.586669921875
183.83811950683594	1835.2996826171875
229.74954223632812	1734.6217041015625
336.6474609375	1837.72216796875
428.3627014160156	23156.09375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435608
PEPMASS=456.36791
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B5_54_C20_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=aminoadipic-acid-C20:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCCC(O)=O)=O
INCHI=InChI=1S/C26H49NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(28)27-23(26(31)32)20-19-22-25(29)30/h23H,2-22H2,1H3,(H,27,28)(H,29,30)(H,31,32)
INCHIAUX=FFBBPWXYVXRESB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435608
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435608
SCANS=3839
50.69133758544922	1578.4617919921875
55.018253326416016	19639.849609375
55.030704498291016	1605.98095703125
55.05471420288086	7595.25439453125
56.04985809326172	11611.7119140625
57.0703010559082	33749.43359375
58.591060638427734	1772.1329345703125
64.36312866210938	1690.6337890625
66.72614288330078	1715.4547119140625
67.0545425415039	8022.8154296875
69.0701675415039	7564.22412109375
70.06534576416016	25742.8671875
71.04930114746094	2414.349365234375
71.08574676513672	28570.013671875
81.0699234008789	13282.046875
83.08572387695312	5032.203125
84.76170349121094	1783.112060546875
85.10122680664062	14597.6884765625
95.08544921875	18993.5390625
96.95417785644531	1771.071044921875
97.10110473632812	5137.7802734375
98.0599594116211	606280.4375
99.04399108886719	5098.76025390625
109.10107421875	8251.4248046875
116.07048797607422	218201.671875
118.09611511230469	1887.0120849609375
144.0653839111328	457468.4375
145.0340118408203	3221.485595703125
162.06198120117188	2491.012939453125
162.07589721679688	77578.796875
229.57296752929688	2016.025146484375
269.6449890136719	1890.126953125
324.9135437011719	2080.0595703125
402.82159423828125	1985.013671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435610
PEPMASS=456.368214
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(O)=O)=O
INCHI=InChI=1S/C26H49NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(28)27-23(26(31)32)21-22-25(29)30/h23H,2-22H2,1H3,(H,27,28)(H,29,30)(H,31,32)
INCHIAUX=PPESCSUZPGVFBH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435610
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435610
SCANS=3861
53.00264358520508	1882.5224609375
53.435447692871094	1590.9912109375
55.054718017578125	7541.10986328125
55.439456939697266	1602.508544921875
56.049957275390625	10636.498046875
57.070335388183594	46821.01953125
63.48188018798828	1855.024658203125
67.05455780029297	19265.896484375
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71.0858154296875	35776.859375
81.06991577148438	19947.31640625
83.0855941772461	11062.0595703125
84.0444564819336	493558.1875
85.02850341796875	7443.8916015625
85.10118865966797	16673.205078125
92.58140563964844	1918.2052001953125
95.0854721069336	28565.953125
95.5470962524414	1740.86572265625
97.10108184814453	7217.064453125
102.05489349365234	181524.59375
109.10111999511719	14061.697265625
114.43800354003906	1716.6939697265625
123.11686706542969	2940.07763671875
130.04978942871094	338450.96875
131.0337677001953	4026.854736328125
135.50711059570312	2123.947265625
144.0806121826172	16327.5400390625
145.0841522216797	6160.65625
146.2729034423828	1751.1292724609375
148.06031799316406	129875.921875
148.53558349609375	1724.3873291015625
217.28170776367188	1892.043701171875
225.34780883789062	2240.6279296875
236.56565856933594	2180.688720703125
361.2209167480469	1874.75341796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435611
PEPMASS=440.40948
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(CC(C)C)C(O)=O)=O
INCHI=InChI=1S/C27H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)28-25(27(30)31)23-24(2)3/h24-25H,4-23H2,1-3H3,(H,28,29)(H,30,31)
INCHIAUX=DMVNRBDGDLVVPQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435611
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435611
SCANS=3998
53.832862854003906	1225.565673828125
54.45407485961914	1301.9139404296875
55.476985931396484	1557.154052734375
55.53211212158203	1464.4080810546875
56.03310775756836	1379.0692138671875
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57.07038879394531	10715.23828125
62.761844635009766	1399.666748046875
64.27031707763672	1674.61279296875
67.05461120605469	3995.693115234375
71.0857162475586	7681.30126953125
81.06995391845703	3265.030029296875
83.0854721069336	2188.401123046875
85.10133361816406	4297.26220703125
86.0964126586914	222581.671875
95.08538055419922	4769.79736328125
132.101806640625	34864.70703125
185.1234893798828	1749.8309326171875
237.31817626953125	1902.677734375
323.0390625	1746.8790283203125
431.2408447265625	1872.1051025390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435612
PEPMASS=474.393903
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=CC=C1)=O
INCHI=InChI=1S/C30H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-29(32)31-28(30(33)34)26-27-23-20-19-21-24-27/h19-21,23-24,28H,2-18,22,25-26H2,1H3,(H,31,32)(H,33,34)
INCHIAUX=NFIYHMUHHCZCNR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435612
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435612
SCANS=3987
55.054630279541016	5637.30615234375
57.07032012939453	23682.72265625
59.15213394165039	1723.7772216796875
65.4671859741211	1739.0816650390625
66.59050750732422	1688.724853515625
67.0545654296875	5851.265625
69.07007598876953	5839.73046875
71.08574676513672	17908.03125
74.8525161743164	1806.86962890625
77.0386734008789	2528.131103515625
79.05470275878906	2719.1640625
81.06973266601562	9566.3896484375
83.08552551269531	4771.33935546875
84.06884765625	1660.93408203125
85.10121154785156	8946.146484375
91.05388641357422	2746.010009765625
93.06965637207031	5193.93310546875
95.085693359375	14099.7314453125
97.1010971069336	2517.093017578125
103.05426788330078	23697.71875
107.04903411865234	9308.7998046875
109.10089874267578	4361.17236328125
111.60698699951172	2306.30908203125
118.89257049560547	2140.42431640625
120.08067321777344	909764.0
131.04905700683594	29391.205078125
132.488037109375	1848.851806640625
149.05931091308594	13448.2138671875
166.08616638183594	69857.5859375
195.45248413085938	2432.060546875
200.6623992919922	1862.735595703125
391.22222900390625	1913.755126953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435613
PEPMASS=398.36261
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)C)=O
INCHI=InChI=1S/C24H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22(2)24(27)28/h22H,3-21H2,1-2H3,(H,25,26)(H,27,28)
INCHIAUX=OQEJIMGCPINHGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435613
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435613
SCANS=3940
53.969085693359375	1261.3426513671875
55.05473709106445	8575.412109375
57.070316314697266	54822.69140625
58.795509338378906	1580.634521484375
60.24901580810547	1563.2679443359375
65.31575775146484	1473.4556884765625
67.05452728271484	17920.837890625
69.07022857666016	11358.3310546875
71.08582305908203	35542.62109375
81.06999969482422	21190.904296875
83.0855484008789	10225.6748046875
85.10124206542969	16414.009765625
86.06017303466797	6378.54931640625
88.73069763183594	1578.713134765625
90.0549087524414	211737.953125
95.0853500366211	26729.8828125
97.10120391845703	6000.9306640625
101.19078063964844	1547.04541015625
102.08297729492188	1608.226806640625
109.10110473632812	13176.4052734375
111.11662292480469	1953.414794921875
123.11677551269531	2507.978271484375
130.6107635498047	1551.4443359375
141.65174865722656	1700.0684814453125
151.43313598632812	1789.7901611328125
161.3858642578125	1805.2100830078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435614
PEPMASS=483.426414
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O
INCHI=InChI=1S/C27H54N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(32)31-24(26(33)34)21-20-23-30-27(28)29/h24H,2-23H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)
INCHIAUX=QZLHUFIGURSCDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435614
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435614
SCANS=3696
51.340606689453125	22946.560546875
55.029335021972656	41531.95703125
55.05470657348633	283373.0625
57.070316314697266	2188708.75
60.05601119995117	2338882.0
67.05445861816406	509045.71875
68.04986572265625	80389.4375
69.07014465332031	402450.9375
70.06538391113281	11757337.0
71.04541015625	61452.3828125
71.04936218261719	971863.25
71.08576965332031	1865767.625
72.08097839355469	1293401.375
74.02384185791016	326563.125
76.36420440673828	28699.2734375
81.06996154785156	678042.1875
83.08562469482422	446290.25
85.06494140625	37836.98046875
85.07603454589844	143474.609375
85.10118103027344	1184207.25
87.09120178222656	35801.46875
88.07568359375	383794.90625
93.06917572021484	28556.458984375
95.06028747558594	347714.28125
95.08540344238281	957782.0
97.0759506225586	613402.4375
97.10110473632812	313302.5
98.0536880493164	32719.609375
98.05997467041016	163240.28125
99.01882934570312	43255.24609375
99.04393768310547	86194.2109375
109.10111999511719	425846.71875
109.7771224975586	31256.3984375
111.11661529541016	113061.2578125
112.0867919921875	4028831.0
113.07074737548828	426798.03125
114.10246276855469	862901.4375
115.0864486694336	1833820.625
116.0704574584961	5672725.5
123.11668395996094	148661.265625
130.0973663330078	1273733.125
133.0968017578125	80551.125
137.13255310058594	31514.07421875
141.0655975341797	279600.375
157.10818481445312	237601.90625
158.09230041503906	5686844.5
159.0763702392578	173523.90625
175.11878967285156	2972095.0
195.56927490234375	33723.265625
263.0758972167969	34171.96875
326.34130859375	260057.71875
356.9107666015625	31271.63671875
357.5282897949219	37810.4921875
367.37420654296875	115607.765625
379.4023742675781	66025.78125
380.38702392578125	92141.9453125
423.39471435546875	214957.875
424.37841796875	492602.59375
483.4234619140625	76922.7421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435615
PEPMASS=505.407839
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C21:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=N)=O
INCHI=InChI=1S/C27H54N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(32)31-24(26(33)34)21-20-23-30-27(28)29/h24H,2-23H2,1H3,(H,31,32)(H,33,34)(H4,28,29,30)
INCHIAUX=QZLHUFIGURSCDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435615
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435615
SCANS=3691
56.0500373840332	2114.728271484375
57.07028579711914	2865.072021484375
65.01144409179688	3585.50537109375
66.06401824951172	1762.0562744140625
70.06529235839844	5860.59326171875
71.08585357666016	2671.9033203125
74.02397918701172	2177.4306640625
83.06046295166016	4233.37451171875
85.07611083984375	8631.5390625
86.06007385253906	50532.69140625
86.18123626708984	1685.839599609375
87.04412841796875	5585.2470703125
92.0470199584961	5610.6103515625
95.060302734375	85232.984375
102.05488586425781	1903.6597900390625
109.0738525390625	2664.441162109375
112.08683013916016	85060.8359375
120.04158020019531	1969.938720703125
122.04364776611328	1894.7703857421875
134.06912231445312	5819.7490234375
135.0531463623047	6500.28125
137.06832885742188	76786.9140625
138.05227661132812	9648.4990234375
144.08102416992188	2164.88037109375
151.09535217285156	18044.2890625
152.07974243164062	4983.5224609375
155.0786590576172	2275.866455078125
162.0637969970703	21619.9296875
163.04779052734375	2023.7197265625
179.09024047851562	61213.13671875
179.12879943847656	22780.30859375
180.07403564453125	24916.787109375
180.11270141601562	12562.7060546875
197.10147094726562	3774.390380859375
215.16482543945312	2072.833984375
349.32275390625	2221.284423828125
366.6701354980469	2347.098876953125
445.3757019042969	44732.4609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435616
PEPMASS=441.368378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC(N)=O)=O
INCHI=InChI=1S/C25H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)27-22(25(30)31)21-23(26)28/h22H,2-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)
INCHIAUX=BPHOJWDDHKWCHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435616
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435616
SCANS=3899
53.002628326416016	3076.765625
55.05467987060547	19326.8984375
57.07032775878906	139182.46875
67.0545425415039	30090.494140625
69.0701675415039	31048.220703125
70.02899932861328	29131.23828125
70.4139633178711	1683.227783203125
71.0857925415039	98835.0625
74.02385711669922	89687.0546875
74.06022644042969	3732.80712890625
79.05431365966797	3001.06640625
81.06529235839844	3950.5244140625
81.06997680664062	57540.9296875
83.08561706542969	31364.388671875
84.08082580566406	4118.57568359375
85.10124969482422	57641.66796875
87.05529022216797	345855.5
88.0392837524414	231130.734375
88.07566833496094	12404.80078125
93.06974029541016	2708.731201171875
95.0854263305664	80243.9375
97.10111236572266	26726.0859375
98.02356719970703	21733.203125
99.00747680664062	19645.83984375
100.33221435546875	1791.9310302734375
102.09122467041016	6216.58642578125
109.10110473632812	32970.33203125
111.11656951904297	7714.79638671875
116.03406524658203	65515.296875
116.10667419433594	2487.9365234375
123.1165542602539	13905.083984375
130.04954528808594	2948.048583984375
133.0606231689453	222975.0
144.08038330078125	2848.54345703125
163.41299438476562	1873.172119140625
212.7877960205078	2162.34423828125
326.3416442871094	46707.09765625
353.613037109375	2277.193115234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435617
PEPMASS=463.350191
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C21:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC(N)=O)=O
INCHI=InChI=1S/C25H48N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(29)27-22(25(30)31)21-23(26)28/h22H,2-21H2,1H3,(H2,26,28)(H,27,29)(H,30,31)
INCHIAUX=BPHOJWDDHKWCHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435617
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435617
SCANS=3900
51.6757698059082	1521.1080322265625
102.71875762939453	1657.457763671875
108.466796875	1744.459716796875
110.02094268798828	1880.3121337890625
113.48051452636719	1606.8851318359375
138.01611328125	5873.7099609375
141.4162139892578	2219.304443359375
155.04249572753906	26584.3046875
158.02874755859375	1825.4527587890625
171.97865295410156	2015.7088623046875
220.8881072998047	1772.0562744140625
273.1634216308594	1692.0928955078125
328.9961242675781	1693.2591552734375
329.1498718261719	1842.4383544921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435618
PEPMASS=424.339476
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C21:0 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC(O)=O)=O
INCHI=InChI=1S/C25H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23(27)26-22(25(30)31)21-24(28)29/h22H,2-21H2,1H3,(H,26,27)(H,28,29)(H,30,31)
INCHIAUX=WPYYVFLCMUNOLN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435618
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435618
SCANS=3821
51.19295883178711	1479.074462890625
53.041507720947266	1296.2425537109375
55.0546760559082	1780.18408203125
67.05453491210938	9480.416015625
68.05789947509766	2723.916015625
68.37118530273438	1891.3326416015625
69.07003784179688	1960.7353515625
69.0967788696289	1850.6556396484375
75.82978820800781	1542.1990966796875
79.05416870117188	2554.780029296875
81.0700454711914	12155.06640625
82.07307434082031	2476.646240234375
89.05915069580078	3826.1572265625
91.05357360839844	2466.128173828125
95.08541107177734	5503.54248046875
99.70662689208984	1872.998779296875
117.06957244873047	5754.47314453125
118.07305145263672	2132.724365234375
130.0651397705078	2357.57421875
132.0806427001953	3942.435791015625
143.07301330566406	3840.604736328125
144.0806427001953	459546.375
145.08413696289062	224702.953125
151.72084045410156	1881.5909423828125
198.2839813232422	2005.7413330078125
217.82518005371094	1945.2496337890625
246.63706970214844	1933.103271484375
405.08197021484375	2132.510009765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435619
PEPMASS=484.409585
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCCNC(N)=O)=O
INCHI=InChI=1S/C27H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-25(31)30-24(26(32)33)21-20-23-29-27(28)34/h24H,2-23H2,1H3,(H,30,31)(H,32,33)(H3,28,29,34)
INCHIAUX=IKXKGIWFZIAEFI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435619
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435619
SCANS=4324
53.002620697021484	5111.990234375
53.45063018798828	2285.527099609375
55.01808547973633	3581.911865234375
55.05467987060547	60191.55859375
57.07030487060547	401610.65625
60.056007385253906	12156.13671875
67.05450439453125	134645.25
68.0498046875	5058.39453125
69.07012939453125	113866.3515625
70.06536865234375	1346476.125
71.04951477050781	12943.5439453125
71.06855010986328	10332.5361328125
71.08574676513672	314089.25
72.08110809326172	7764.93798828125
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98.05999755859375	8535.4052734375
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99.1164779663086	2801.283447265625
99.32552337646484	2756.015625
101.77957153320312	2820.052978515625
104.90786743164062	2635.943359375
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108.50695037841797	3012.808837890625
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111.116455078125	26962.5078125
112.0868148803711	14110.62109375
113.07077026367188	1173936.625
114.0548324584961	249332.859375
114.10237121582031	3042.716796875
115.0864486694336	263466.5625
116.07041931152344	93457.9609375
117.07396697998047	5465.5576171875
117.80238342285156	2633.750732421875
123.11660766601562	36493.09765625
130.0972900390625	5232.962890625
131.08155822753906	5854.92724609375
135.5771484375	2711.35791015625
137.1322784423828	7589.62890625
141.0656280517578	33361.75390625
142.04978942871094	21857.640625
151.14797973632812	4194.55224609375
158.06044006347656	3337.76025390625
158.09210205078125	30515.388671875
159.07626342773438	574895.125
169.39141845703125	2881.45556640625
175.11837768554688	12969.2412109375
176.10240173339844	4114.1669921875
189.22250366210938	3061.10498046875
193.90951538085938	2739.83251953125
206.69630432128906	2811.986083984375
213.3114013671875	3002.801513671875
230.87518310546875	3290.6923828125
232.8683319091797	3679.2041015625
243.19493103027344	2795.17578125
308.3293762207031	4257.28662109375
326.34130859375	21062.908203125
362.8092041015625	2947.247802734375
384.3221740722656	3002.37548828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435620
PEPMASS=455.385286
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CCC(N)=O)=O
INCHI=InChI=1S/C26H50N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(30)28-23(26(31)32)21-22-24(27)29/h23H,2-22H2,1H3,(H2,27,29)(H,28,30)(H,31,32)
INCHIAUX=SORDAHMQKMQKFY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435620
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435620
SCANS=3942
51.54502487182617	1328.696533203125
55.05459213256836	3930.863525390625
56.04987716674805	5148.17822265625
56.09912109375	1412.2557373046875
56.983394622802734	1519.41943359375
57.06768798828125	1925.51904296875
57.07029724121094	25520.755859375
61.06348419189453	1715.445556640625
66.6733627319336	1399.474609375
67.0544204711914	7297.42919921875
69.07003784179688	7032.16552734375
71.08563232421875	14499.9619140625
81.0699691772461	9777.033203125
83.06041717529297	69478.7890625
83.08564758300781	3927.442138671875
84.04441833496094	214187.671875
85.02833557128906	2729.591796875
85.10125732421875	9272.8193359375
88.07537841796875	2239.982421875
91.90139770507812	1905.350341796875
95.08541870117188	16486.173828125
97.1011962890625	4824.435546875
101.07080841064453	17999.990234375
102.05477905273438	15712.013671875
109.10094451904297	6801.740234375
120.45003509521484	1779.2174072265625
123.11624145507812	2607.659423828125
129.06565856933594	52997.109375
130.04971313476562	263893.8125
144.0806427001953	11064.7744140625
147.0763702392578	28313.052734375
178.1249542236328	1758.0213623046875
182.14974975585938	1960.1849365234375
184.5910186767578	2306.238525390625
326.3407897949219	12586.8564453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435621
PEPMASS=384.346935
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NCC(O)=O)=O
INCHI=InChI=1S/C23H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21-23(26)27/h2-21H2,1H3,(H,24,25)(H,26,27)
INCHIAUX=LKSYRXXPTMBJAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435621
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435621
SCANS=3927
50.74540328979492	1336.0875244140625
53.002716064453125	1426.406982421875
54.28069305419922	1168.896728515625
55.05467224121094	2597.14599609375
57.070281982421875	18156.47265625
67.05451202392578	5442.71533203125
69.07015991210938	3971.399658203125
71.0856704711914	12995.3095703125
76.03943634033203	43765.3359375
81.06993103027344	7023.744140625
83.08541870117188	2644.17822265625
85.10115814208984	9156.64453125
87.41461944580078	2148.704833984375
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97.10123443603516	3010.950439453125
109.10115051269531	3245.94287109375
185.4058380126953	1687.2138671875
309.2735900878906	1828.725341796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435622
PEPMASS=464.384351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C27H49N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(31)30-24(27(32)33)23-25-28-21-22-29-25/h21-22,24H,2-20,23H2,1H3,(H,28,29)(H,30,31)(H,32,33)
INCHIAUX=XSYBBMPSPGGCLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435622
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435622
SCANS=3731
53.532958984375	10629.5771484375
54.02846145629883	8962.7900390625
54.03438186645508	34501.515625
55.05464172363281	25827.14453125
56.04983139038086	135641.140625
57.07030487060547	353527.0
61.36061096191406	8522.912109375
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68.03707122802734	9488.0439453125
68.0498046875	67222.890625
69.04490661621094	12649.5576171875
69.07009887695312	46082.9609375
71.08575439453125	280696.25
72.08098602294922	161565.890625
77.50789642333984	10805.826171875
81.04470825195312	103281.46875
81.06996154785156	118221.3671875
82.05252075195312	95693.3671875
83.06043243408203	1530476.625
83.08554077148438	64371.5390625
85.0760269165039	607872.1875
85.10115051269531	169877.140625
93.044677734375	1160538.75
95.06028747558594	1906278.0
95.0854263305664	156202.140625
97.10128784179688	48900.5859375
99.09166717529297	151675.8125
109.10081481933594	66865.6796875
110.07117462158203	37209996.0
111.0550308227539	96105.3671875
111.1169204711914	18498.927734375
112.08688354492188	176290.75
121.0398178100586	25592.81640625
123.11638641357422	13016.1513671875
137.13140869140625	11582.3076171875
138.06570434570312	58138.1015625
139.04986572265625	66340.015625
139.12376403808594	15391.806640625
156.07664489746094	10727553.0
326.34283447265625	32111.462890625
366.3726806640625	126386.9140625
380.38775634765625	140804.75
400.3707580566406	12109.7802734375
402.38421630859375	21319.951171875
404.8736572265625	11409.3671875
464.4573669433594	381475.59375
464.5246276855469	18027.58984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435623
PEPMASS=486.365847
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C21:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C27H49N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(31)30-24(27(32)33)23-25-28-21-22-29-25/h21-22,24H,2-20,23H2,1H3,(H,28,29)(H,30,31)(H,32,33)
INCHIAUX=XSYBBMPSPGGCLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435623
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435623
SCANS=3734
50.0576286315918	1485.928466796875
70.0654067993164	6985.853515625
71.06859588623047	2951.924560546875
74.49052429199219	1675.8677978515625
75.52836608886719	1684.61572265625
106.78941345214844	1675.0692138671875
110.07119750976562	32051.431640625
112.0870132446289	2425.30224609375
113.09017181396484	2038.5838623046875
132.0530242919922	30930.44140625
133.03709411621094	33790.4140625
148.8231658935547	2024.1878662109375
158.0924072265625	3069.847412109375
160.0481414794922	22311.30078125
163.23709106445312	1758.1053466796875
178.05857849121094	133887.921875
205.4144287109375	1885.8741455078125
246.16407775878906	1688.5738525390625
248.8372802734375	1863.74560546875
252.63279724121094	2079.904296875
320.1731262207031	2097.940673828125
456.6747741699219	2036.5089111328125
486.412353515625	2177.998779296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435624
PEPMASS=428.360687
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C21:0 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(CC1=NC=CN1)C(O)=O)=O
INCHI=InChI=1S/C27H49N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-26(31)30-24(27(32)33)23-25-28-21-22-29-25/h21-22,24H,2-20,23H2,1H3,(H,28,29)(H,30,31)(H,32,33)
INCHIAUX=XSYBBMPSPGGCLA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435624
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435624
SCANS=3680
51.48472213745117	1530.05078125
53.002716064453125	1590.79638671875
55.05474090576172	2243.75634765625
57.07033157348633	10229.7646484375
67.0545425415039	2215.841552734375
68.04967498779297	2137.65234375
69.0702896118164	2581.19189453125
70.06541442871094	314351.71875
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71.06871032714844	58614.81640625
71.08574676513672	5517.50146484375
71.1107177734375	1471.2496337890625
74.02394104003906	1908.4161376953125
78.76496887207031	1635.463623046875
81.06998443603516	4056.903564453125
83.08531188964844	2340.16943359375
87.85484313964844	2083.7509765625
88.07569122314453	2670.915283203125
88.1120834350586	4204.40380859375
95.08567810058594	4351.466796875
96.08903503417969	1656.3876953125
98.06007385253906	2921.36865234375
108.35424041748047	2004.4644775390625
109.10157775878906	3243.173583984375
115.08655548095703	24778.79296875
116.07051849365234	72214.5703125
116.09024810791016	5635.0244140625
117.07367706298828	14860.2255859375
123.11637878417969	1960.2623291015625
129.95596313476562	1791.026123046875
133.0972137451172	3083.330810546875
144.08084106445312	5482.8564453125
173.15550231933594	1880.62060546875
179.0467987060547	1825.8951416015625
197.0979766845703	1697.052978515625
302.9521179199219	1749.8460693359375
428.36328125	6807.126953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435625
PEPMASS=458.365785
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(CCSC)C(O)=O)=O
INCHI=InChI=1S/C26H51NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(28)27-24(26(29)30)22-23-31-2/h24H,3-23H2,1-2H3,(H,27,28)(H,29,30)
INCHIAUX=XWOLZXRQBRDLIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435625
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435625
SCANS=3953
50.87943649291992	1522.1561279296875
52.659053802490234	1614.220947265625
55.05462646484375	3801.812744140625
55.64569091796875	1582.0697021484375
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57.07032012939453	37859.10546875
61.010982513427734	74586.96875
67.0544204711914	8958.111328125
69.07006072998047	8983.328125
71.08576965332031	23823.123046875
74.02383422851562	1987.7587890625
74.06013488769531	8106.50341796875
81.06993865966797	14813.6064453125
83.08544158935547	6096.544921875
84.04434204101562	2157.938720703125
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85.10115051269531	9595.580078125
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97.10115814208984	3466.24755859375
102.05487823486328	40357.48046875
104.05272674560547	302249.78125
105.036376953125	2683.89990234375
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115.53948211669922	2173.1875
123.11711120605469	3386.020263671875
133.03158569335938	213189.875
150.05821228027344	102496.015625
159.35702514648438	1958.6328125
162.66427612304688	2112.16064453125
231.27178955078125	2016.7010498046875
334.34820556640625	4303.181640625
364.3575439453125	14327.83203125
410.36285400390625	8445.666015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435626
PEPMASS=428.373134
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)C(O)C)=O
INCHI=InChI=1S/C25H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(28)26-24(22(2)27)25(29)30/h22,24,27H,3-21H2,1-2H3,(H,26,28)(H,29,30)
INCHIAUX=HAFODRCHCKOTNS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435626
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435626
SCANS=3917
55.054710388183594	15994.9140625
56.049922943115234	216494.984375
57.033843994140625	4923.88134765625
57.070289611816406	100322.5703125
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74.06021118164062	1067099.875
74.0967025756836	2878.787353515625
74.51666259765625	2002.0732421875
78.67440032958984	2110.164306640625
81.06996154785156	44541.10546875
83.08567810058594	19928.919921875
84.04437255859375	13166.9658203125
85.02854919433594	5707.20751953125
85.09610748291016	2770.573486328125
85.10120391845703	39875.1171875
95.08541870117188	61443.171875
97.10116577148438	17361.333984375
102.05487060546875	327015.875
106.45140075683594	2116.148681640625
107.85348510742188	1922.741455078125
109.10098266601562	24139.3359375
111.11686706542969	2867.054443359375
119.93367004394531	1911.4317626953125
120.06539154052734	674716.75
122.00546264648438	1815.947021484375
123.11681365966797	6129.98291015625
137.13217163085938	2953.715087890625
138.51828002929688	2410.38525390625
144.0810546875	4136.53564453125
227.31895446777344	1740.33740234375
302.16925048828125	2271.478759765625
334.3473815917969	5333.2685546875
364.3554382324219	11127.4111328125
410.3607177734375	6502.103515625
433.5855407714844	2195.7861328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435627
PEPMASS=513.404427
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C32H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(35)34-30(32(36)37)25-27-26-33-29-23-21-20-22-28(27)29/h20-23,26,30,33H,2-19,24-25H2,1H3,(H,34,35)(H,36,37)
INCHIAUX=YABUWBPQRLBMBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435627
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435627
SCANS=3933
54.73242950439453	2103.465087890625
55.05453872680664	3079.48291015625
57.070281982421875	13926.5478515625
62.03507614135742	1783.9075927734375
67.05445861816406	4497.12158203125
69.06999206542969	4054.142822265625
71.08575439453125	11951.0419921875
81.0699234008789	7935.9580078125
85.1012191772461	6448.30029296875
90.13011169433594	1992.296630859375
95.08555603027344	9935.818359375
109.10120391845703	2593.217529296875
113.069580078125	1955.24609375
118.06494140625	30497.994140625
130.06500244140625	45499.91796875
132.08065795898438	73139.1484375
142.06527709960938	11243.51953125
143.07254028320312	5929.03515625
144.08067321777344	52563.57421875
146.0598602294922	368079.28125
159.09156799316406	218464.90625
160.07601928710938	11294.5908203125
169.0757598876953	5175.630859375
170.05975341796875	37780.26171875
187.08599853515625	3158.271484375
188.07040405273438	517635.71875
205.09754943847656	4591.92578125
295.9020690917969	2228.078857421875
327.38848876953125	2381.94775390625
338.11822509765625	2124.651123046875
449.38629150390625	2883.453369140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435628
PEPMASS=490.388681
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C30H51NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-29(33)31-28(30(34)35)25-26-21-23-27(32)24-22-26/h21-24,28,32H,2-20,25H2,1H3,(H,31,33)(H,34,35)
INCHIAUX=RKSRFFVDGUVYFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435628
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435628
SCANS=3888
50.400169372558594	1832.9822998046875
52.640830993652344	1576.26318359375
54.824554443359375	1838.9407958984375
55.05473327636719	5309.44970703125
57.070316314697266	38379.75
58.90495300292969	1691.991943359375
59.7606201171875	1943.1148681640625
65.03921508789062	2171.579345703125
66.39192199707031	1669.86083984375
67.05447387695312	12864.267578125
69.07019805908203	7159.900390625
71.08580017089844	33026.66015625
73.1515884399414	1880.120361328125
81.0699691772461	16741.697265625
83.08558654785156	9100.37890625
84.16253662109375	1976.872314453125
85.1010971069336	13406.767578125
91.05415344238281	66534.703125
95.0490493774414	8199.048828125
95.08539581298828	22662.8984375
97.10086059570312	4432.984375
98.4544906616211	1852.6094970703125
99.49877166748047	2003.188720703125
103.05406188964844	2806.74853515625
109.06498718261719	2567.66162109375
109.10098266601562	9158.8115234375
118.06504821777344	3563.4482421875
119.0490493774414	145242.96875
121.06421661376953	2857.068115234375
123.04390716552734	189505.4375
123.11681365966797	2645.48095703125
136.07557678222656	792071.6875
147.0438690185547	107340.75
157.41944885253906	2088.743896484375
165.0545196533203	351141.0625
182.08096313476562	43836.6953125
228.82516479492188	1912.6651611328125
247.2393341064453	1999.8704833984375
297.5486755371094	2140.60009765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435629
PEPMASS=426.393738
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)C(C)C)=O
INCHI=InChI=1S/C26H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(28)27-25(23(2)3)26(29)30/h23,25H,4-22H2,1-3H3,(H,27,28)(H,29,30)
INCHIAUX=NVDGYMPSRKJMDE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435629
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435629
SCANS=3976
51.15450668334961	1275.373291015625
51.8834342956543	1504.0157470703125
55.0546760559082	42741.11328125
57.05758285522461	2787.041748046875
57.07029342651367	26454.212890625
62.88656234741211	1495.1697998046875
67.05442810058594	8266.6767578125
69.07014465332031	5343.3193359375
69.55742645263672	1742.501220703125
71.085693359375	20219.666015625
72.08098602294922	606617.5
72.32808685302734	1882.5628662109375
79.05451202392578	1757.124267578125
81.07006072998047	10903.5654296875
81.2494125366211	2160.93408203125
83.08566284179688	4470.92041015625
83.97433471679688	2044.2945556640625
85.101318359375	11521.583984375
92.23582458496094	1699.251708984375
95.0854263305664	14467.8876953125
97.10124206542969	1738.2445068359375
100.07563018798828	48230.2734375
101.0596694946289	3333.409423828125
102.5027847290039	1643.9610595703125
109.101318359375	5113.22119140625
118.0860824584961	115224.875
156.9298858642578	1710.05419921875
176.44082641601562	1858.9307861328125
218.04966735839844	1839.85009765625
278.52532958984375	2224.72265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435630
PEPMASS=463.386682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=PABA-C21:0 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NC1=CC=C(C(O)=O)C=C1)=O
INCHI=InChI=1S/C28H47NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-27(30)29-26-23-21-25(22-24-26)28(31)32/h21-24H,2-20H2,1H3,(H,29,30)(H,31,32)
INCHIAUX=KSBROVLXGOYIJK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435630
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435630
SCANS=3620
63.55854034423828	1624.1082763671875
81.5268325805664	1540.6126708984375
84.08136749267578	1722.925048828125
86.39044189453125	1696.85107421875
106.20885467529297	1487.690673828125
110.07134246826172	5969.9599609375
155.95751953125	1711.2161865234375
289.2561340332031	1744.56494140625
367.7736511230469	1937.069580078125
418.36553955078125	19586.890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435631
PEPMASS=469.410838
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34)
INCHIAUX=XDCACMUWLVYIPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435631
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435631
SCANS=3666
50.23918151855469	2121.90625
53.00269317626953	4840.70361328125
55.05474090576172	24524.8046875
57.070343017578125	204576.84375
60.05603790283203	214384.390625
67.0545883178711	43928.42578125
68.04985809326172	4961.16455078125
69.0702133178711	38920.37109375
70.0654067993164	1115120.375
71.04940795898438	95823.9453125
71.08578491210938	154207.46875
72.08100891113281	117650.40625
74.02387237548828	32868.94140625
79.05461883544922	3351.229248046875
81.07001495361328	68874.828125
83.08562469482422	43091.15234375
84.08086395263672	2695.962646484375
85.07588958740234	12907.8876953125
85.1012191772461	92435.640625
86.05992126464844	5741.115234375
87.09146881103516	3396.733642578125
88.07569885253906	34003.015625
95.06029510498047	31054.0625
95.08544158935547	91550.9375
97.0760269165039	55967.40625
97.08059692382812	1330.9635009765625
97.1010971069336	33500.08984375
98.05994415283203	15716.7353515625
99.04401397705078	9142.46875
109.10105895996094	48713.234375
111.11654663085938	11723.4599609375
112.08683013916016	340459.0
113.07083129882812	45936.87890625
113.58564758300781	2295.032470703125
114.05436706542969	3905.14208984375
114.10249328613281	83981.9609375
115.08651733398438	170273.40625
116.07051086425781	574998.4375
118.51488494873047	2089.834228515625
123.11695861816406	14784.0048828125
130.09739685058594	127474.3125
133.0971221923828	12344.447265625
137.1325225830078	4439.25927734375
140.0811309814453	6057.85546875
141.06590270996094	18708.33984375
144.0802001953125	2587.95556640625
157.10874938964844	20976.96875
158.09237670898438	539831.1875
159.07623291015625	14842.9775390625
175.1188201904297	270199.03125
312.3257751464844	25019.30078125
348.3625183105469	2925.12255859375
352.0855407714844	2699.317138671875
353.3599548339844	11739.7138671875
365.38751220703125	6968.45263671875
366.3724365234375	9782.8125
409.3794860839844	16978.82421875
410.362548828125	55988.81640625
452.3868713378906	4794.45751953125
469.4028625488281	4783.82373046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435632
PEPMASS=491.39656
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C21:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NCCC1=CNC2=C1C=CC=C2)=O
INCHI=InChI=1S/C31H52N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-24-31(34)32-26-25-28-27-33-30-23-21-20-22-29(28)30/h20-23,27,33H,2-19,24-26H2,1H3,(H,32,34)
INCHIAUX=XDCACMUWLVYIPM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435632
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435632
SCANS=4083
55.90485382080078	1527.51513671875
83.14532470703125	1839.8470458984375
89.25402069091797	2205.131591796875
91.37560272216797	1990.0208740234375
135.23953247070312	1710.8521728515625
135.7182159423828	1803.0618896484375
169.7644805908203	1964.420654296875
193.72195434570312	1834.1343994140625
245.10543823242188	1871.5906982421875
245.95736694335938	2122.67822265625
403.5035705566406	1992.011962890625
504.62176513671875	1908.5604248046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435633
PEPMASS=412.378267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C21:0 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)26-23-20-22-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=VQNHLHRSMJNPCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435633
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435633
SCANS=3967
51.040191650390625	1639.760498046875
53.002620697021484	2904.028564453125
55.05462646484375	22508.697265625
55.26716232299805	1952.911865234375
57.070281982421875	196883.109375
61.128761291503906	1878.626708984375
67.05448150634766	56283.140625
68.04961395263672	13217.4951171875
69.0298843383789	4935.30908203125
69.03373718261719	130584.4140625
69.0700912475586	35475.09375
71.08572387695312	149592.234375
74.09651947021484	3588.25390625
79.05432891845703	2066.221435546875
81.06990814208984	63462.96484375
83.0855712890625	32821.67578125
85.0643539428711	2456.1611328125
85.09603881835938	3844.395751953125
85.10123443603516	69315.7890625
86.0600357055664	3054348.75
87.04399871826172	617416.375
95.08540344238281	87638.234375
97.10111999511719	25056.048828125
104.07044982910156	483606.1875
106.91053771972656	2513.906982421875
109.10106658935547	37862.3984375
111.11641693115234	5743.82275390625
123.11687469482422	11230.97265625
147.13401794433594	2032.7440185546875
159.4796600341797	2357.10791015625
194.4350128173828	2287.6044921875
202.1295928955078	2313.39892578125
255.60635375976562	2264.937744140625
294.7232971191406	2361.53466796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435634
PEPMASS=434.359857
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C21:0 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=CCCCCCCCCCCCCCCCCCCCC(NCCCC(O)=O)=O
INCHI=InChI=1S/C25H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-24(27)26-23-20-22-25(28)29/h2-23H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=VQNHLHRSMJNPCI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435634
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435634
SCANS=3971
52.82657241821289	1320.8817138671875
55.96788787841797	1187.8931884765625
56.72464370727539	1613.18017578125
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61.411346435546875	1281.6539306640625
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233.24757385253906	1569.3408203125
459.72235107421875	1751.3916015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435635
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435636
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442.37744140625	37019.328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435637
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435637
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435637
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51.86054992675781	2478.581787109375
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380.38836669921875	533975.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435638
PEPMASS=470.383656
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=LBKMSSJHYVBUJB-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435638
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435638
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387.3274230957031	2247.59423828125
392.11944580078125	1909.572021484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435640
PEPMASS=396.419623
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B6_54_C21_0.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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INCHIAUX=FQZZAVOGIYTBNM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435640
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435640
SCANS=4316
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396.4197082519531	2015673.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435641
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INCHIAUX=FQZZAVOGIYTBNM-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435641
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435641
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435642
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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158.05960083007812	4051.728515625
158.09234619140625	32613.79296875
159.07627868652344	274491.53125
175.11911010742188	16109.0712890625
176.12283325195312	4411.13623046875
190.06956481933594	2314.435791015625
256.3780822753906	2504.9423828125
340.35675048828125	10324.3740234375
439.3957214355469	4166.14306640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435649
PEPMASS=478.400367
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INCHIAUX=CMIZPAWJQOZWHJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435649
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435649
SCANS=4324
50.40629196166992	2917.10498046875
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139.04946899414062	19885.875
156.0767059326172	3309072.0
283.9913330078125	4431.79931640625
416.4012756347656	7281.94775390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435650
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=UBENNUYJTVOWIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435650
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435650
SCANS=4062
55.05470657348633	3832.09423828125
57.06806564331055	2099.062744140625
57.07035827636719	22977.298828125
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109.10115051269531	3967.809814453125
132.10177612304688	64212.5625
135.73011779785156	1576.08251953125
142.12335205078125	1777.9456787109375
226.01803588867188	2014.63623046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435651
PEPMASS=436.416054
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B7_54_C22_0.mzML
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INCHIAUX=UBENNUYJTVOWIV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435651
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435651
SCANS=3743
54.03439712524414	5323.0458984375
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112.0867691040039	5131843.5
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154.7355194091797	5016.54931640625
166.89309692382812	4331.9677734375
190.75946044921875	4468.39306640625
234.71463012695312	5320.40673828125
237.9265899658203	5629.6044921875
341.3587646484375	5375.73876953125
341.76226806640625	6059.4287109375
342.3598937988281	7916.54541015625
367.3752746582031	8467.8583984375
436.4133605957031	10097.400390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435652
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INCHIAUX=UCQSDOTVVZFFCA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435652
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435652
SCANS=4008
55.0546875	2602.715576171875
56.049930572509766	59655.1171875
57.070308685302734	9185.85546875
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133.03160095214844	63120.2109375
150.05819702148438	32145.103515625
202.21156311035156	1783.22216796875
378.3722839355469	4511.2626953125
424.37615966796875	1909.7293701171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435653
PEPMASS=488.409353
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B7_54_C22_0.mzML
SEQ=*..*
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INCHIAUX=RRALNNNPVFZSMP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435653
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435653
SCANS=4043
55.05463790893555	2349.344970703125
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120.08069610595703	471965.96875
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166.08596801757812	39490.4140625
257.01495361328125	1868.526611328125
259.7420959472656	1932.992919921875
263.44683837890625	2213.849853515625
364.9544982910156	2020.05859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435654
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SEQ=*..*
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INCHIAUX=GZHROPIKMUMZTK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435654
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435654
SCANS=3976
56.04993438720703	22474.7734375
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212.5279083251953	1584.5294189453125
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285.1036376953125	2054.046142578125
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330.07415771484375	1671.662109375
378.375244140625	2013.6363525390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435655
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435655
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435655
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477.2628479003906	2019.202880859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435656
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INCHIAUX=NTTMEOZLUSFVEX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435656
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435656
SCANS=4044
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435657
PEPMASS=434.410154
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435657
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435657
SCANS=3732
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416.4000549316406	12521.6943359375
434.41107177734375	53440.5390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435658
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384.33319091796875	2239.378662109375
429.445556640625	1899.8736572265625
456.3919982910156	6911.560546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435660
PEPMASS=497.441905
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FRAGMENTATION_METHOD=N/A
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INCHIAUX=XJUYJAIYKWBPLY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435660
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435660
SCANS=3701
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480.4113464355469	9105.9375
497.439453125	9730.6025390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435661
PEPMASS=519.428448
CHARGE=1
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INCHIAUX=XJUYJAIYKWBPLY-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435661
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435661
SCANS=4328
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435662
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PUBMED=N/A
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USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435662
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234.71405029296875	2164.328857421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435663
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523.0958862304688	8015.09326171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435664
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435664
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57.07034683227539	33342.625
60.335693359375	1693.22021484375
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132.101806640625	114798.6953125
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156.3825225830078	2348.123291015625
176.27667236328125	2000.694091796875
363.930419921875	2180.238525390625
435.1123046875	1930.4049072265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435665
PEPMASS=450.431509
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B8_54_C23_0.mzML
SEQ=*..*
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INCHIAUX=TXKDJPGORPFATD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435665
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435665
SCANS=3817
53.25973129272461	1531.54833984375
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100.2845458984375	1848.320068359375
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114.09362030029297	11672.6181640625
233.0323486328125	1985.3250732421875
310.1919860839844	2015.89013671875
466.32415771484375	2375.17431640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435666
PEPMASS=486.397236
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B8_54_C23_0.mzML
SEQ=*..*
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INCHIAUX=HDVAIZUZAXWCIA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435666
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435666
SCANS=4062
50.77499008178711	1542.734130859375
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150.05824279785156	90825.546875
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362.37811279296875	3215.969482421875
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392.38909912109375	10312.30078125
423.73785400390625	1903.10205078125
438.3942565917969	8267.1015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435667
PEPMASS=456.40404
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B8_54_C23_0.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=NIPYKNFBZYEQBQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435667
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435667
SCANS=4021
56.04991149902344	41245.64453125
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57.070308685302734	9580.7392578125
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180.53501892089844	1750.7972412109375
241.59335327148438	2128.1396484375
277.7114562988281	1844.998291015625
355.4198303222656	2152.74072265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435668
PEPMASS=541.435717
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B8_54_C23_0.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=HPAFGNPFOPXDHN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435668
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435668
SCANS=4029
55.0546760559082	3137.308837890625
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188.07041931152344	365433.09375
205.09657287597656	3216.18212890625
236.9293975830078	2065.02978515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435669
PEPMASS=518.41976
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B8_54_C23_0.mzML
SEQ=*..*
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PI=Dorrestein
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SMILES=CCCCCCCCCCCCCCCCCCCCCCC(NC(C(O)=O)CC1=CC=C(O)C=C1)=O
INCHI=InChI=1S/C32H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-31(35)33-30(32(36)37)27-28-23-25-29(34)26-24-28/h23-26,30,34H,2-22,27H2,1H3,(H,33,35)(H,36,37)
INCHIAUX=JSBHRLLRRKSKRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435669
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435669
SCANS=3969
55.054710388183594	2306.47607421875
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362.08282470703125	2021.998046875
541.0470581054688	2227.589599609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435670
PEPMASS=440.409572
CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B8_54_C23_0.mzML
SEQ=*..*
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INCHI=InChI=1S/C27H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-26(29)28-25-22-24-27(30)31/h2-25H2,1H3,(H,28,29)(H,30,31)
INCHIAUX=VJIKPCHXFYCWTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435670
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435670
SCANS=4094
55.05463790893555	6107.8115234375
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410.12579345703125	2019.0111083984375
436.7181396484375	2288.831298828125
463.9737548828125	2891.250732421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435671
PEPMASS=462.391231
CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=VJIKPCHXFYCWTB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435671
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435671
SCANS=4119
68.04986572265625	2068.129150390625
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340.08966064453125	1866.4434814453125
409.9565734863281	2199.22705078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435672
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SEQ=*..*
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INCHIAUX=JVLNQYMZAGYKRO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435672
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435672
SCANS=3766
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354.370361328125	23236.033203125
410.9774475097656	9261.16796875
448.4257507324219	18065.962890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435673
PEPMASS=470.408343
CHARGE=1
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435678
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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521.2396850585938	2429.10693359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435681
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SPECTRUMID=CCMSLIB00011435681
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435681
SCANS=4251
54.756221771240234	1703.4810791015625
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435682
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416.9610595703125	1875.6212158203125
452.4081115722656	3599.0703125
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435683
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413.7829284667969	1835.84423828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435684
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SCANS=4051
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523.119873046875	2319.978759765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435685
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INCHIAUX=OHRWMOJFPOUDIV-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435685
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435685
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336.9291687011719	2458.0703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435686
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435687
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SPECTRUMID=CCMSLIB00011435687
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END IONS

BEGIN IONS
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INCHIAUX=UOJGUSPZLJOJRE-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435688
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435688
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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INCHI=InChI=1S/C17H31NO3/c1-4-5-6-7-8-9-10-11-12-16(19)18-15(17(20)21)13-14(2)3/h4,14-15H,1,5-13H2,2-3H3,(H,18,19)(H,20,21)
INCHIAUX=WQLVZPNPUGUODU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435697
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435697
SCANS=2845
50.935428619384766	1689.005126953125
52.85042953491211	1402.894775390625
55.052005767822266	3978.813232421875
55.054656982421875	67196.265625
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68.04966735839844	5534.2236328125
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78.14309692382812	2169.532470703125
79.05435180664062	45070.703125
79.05877685546875	2903.01806640625
81.06993865966797	201121.25
83.0855941772461	104519.390625
85.0648193359375	49948.45703125
86.06002807617188	2973853.75
87.04400634765625	413904.5
91.05389404296875	4718.15380859375
93.0698013305664	106607.7421875
95.08526611328125	21027.873046875
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99.08040618896484	21931.98046875
104.07046508789062	638706.6875
105.06993103027344	2432.824462890625
107.0854263305664	99623.484375
109.10096740722656	5654.40966796875
111.080322265625	6781.35546875
121.1009521484375	30259.9296875
130.04905700683594	2892.961669921875
138.48861694335938	1922.7340087890625
144.07952880859375	2158.66259765625
149.13235473632812	56463.73046875
167.14312744140625	4563.41943359375
315.1719970703125	2453.507080078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435698
PEPMASS=313.248451
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCCN)C(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C17H32N2O3/c1-2-3-4-5-6-7-8-9-13-16(20)19-15(17(21)22)12-10-11-14-18/h2,15H,1,3-14,18H2,(H,19,20)(H,21,22)
INCHIAUX=TVVYDYARHYQLCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435698
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435698
SCANS=1672
55.05464553833008	361389.375
56.049842834472656	296768.75
57.07024002075195	44979.53125
65.03880310058594	32070.4609375
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81.06988525390625	645172.875
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97.10113525390625	85111.7890625
99.08061981201172	85124.0078125
101.10722351074219	53282.09765625
102.0912094116211	67528.4140625
107.08541870117188	332990.875
108.02224731445312	10639.9755859375
109.06466674804688	15246.595703125
109.10086822509766	16478.19140625
110.29351043701172	12014.046875
111.08038330078125	15652.1728515625
111.09192657470703	18411.966796875
112.07555389404297	154272.4375
115.59260559082031	10021.14453125
121.10106658935547	82554.5859375
127.51914978027344	12559.1865234375
129.1019287109375	423565.875
130.08604431152344	3779784.0
147.112548828125	568761.4375
149.1321563720703	128985.421875
249.23106384277344	12530.4365234375
250.21585083007812	24729.576171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435699
PEPMASS=335.230236
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C11:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCCN)C(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C17H32N2O3/c1-2-3-4-5-6-7-8-9-13-16(20)19-15(17(21)22)12-10-11-14-18/h2,15H,1,3-14,18H2,(H,19,20)(H,21,22)
INCHIAUX=TVVYDYARHYQLCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435699
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435699
SCANS=1674
60.11839294433594	1217.966064453125
92.10173797607422	1368.910400390625
102.58317565917969	1514.90478515625
108.59854888916016	1435.939697265625
127.68175506591797	1656.7882080078125
215.0518798828125	1679.66162109375
290.20867919921875	173667.953125
303.4025573730469	1553.9947509765625
318.2035827636719	1783.681396484375
322.6579284667969	1681.138671875
335.2282409667969	4785.32470703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435700
PEPMASS=277.224884
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C11:1 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCCN)C(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C17H32N2O3/c1-2-3-4-5-6-7-8-9-13-16(20)19-15(17(21)22)12-10-11-14-18/h2,15H,1,3-14,18H2,(H,19,20)(H,21,22)
INCHIAUX=TVVYDYARHYQLCO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435700
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435700
SCANS=1524
58.608890533447266	1105.241455078125
67.47734069824219	1132.77294921875
72.2806396484375	1374.7625732421875
83.06050872802734	2194.279541015625
95.06031799316406	46248.74609375
112.07915496826172	1288.958984375
112.0867919921875	26684.62109375
121.74500274658203	1296.0858154296875
263.22589111328125	1510.488525390625
268.7629089355469	1462.052734375
277.2251281738281	4880.69677734375
297.0000305175781	1392.222900390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435701
PEPMASS=332.221831
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CC=CC=C1)CCCCCCCCC=C
INCHI=InChI=1S/C20H29NO3/c1-2-3-4-5-6-7-8-12-15-19(22)21-18(20(23)24)16-17-13-10-9-11-14-17/h2,9-11,13-14,18H,1,3-8,12,15-16H2,(H,21,22)(H,23,24)
INCHIAUX=RTBWWWVNZWFNBV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435701
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435701
SCANS=3417
51.023311614990234	24467.970703125
55.05466079711914	931166.4375
57.033653259277344	20928.66796875
57.070308685302734	122559.4609375
63.19184494018555	24056.40625
63.99972915649414	23048.138671875
65.0388412475586	79089.4140625
67.05448913574219	3352159.25
68.04773712158203	29186.0234375
69.07010650634766	924711.5
71.0494155883789	94179.71875
77.0387954711914	81093.0859375
79.05433654785156	905486.25
79.05882263183594	57060.7421875
81.0699234008789	2736075.5
83.08061981201172	56087.36328125
83.08556365966797	1005023.0
85.0648193359375	521877.5625
91.05392456054688	307683.34375
93.06982421875	1620487.75
95.0490951538086	110102.4609375
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97.06480407714844	165742.890625
97.10101318359375	159851.46875
99.08039855957031	189324.09375
103.0540771484375	1298500.875
105.04412078857422	30685.416015625
105.06946563720703	44190.36328125
107.04901123046875	605021.875
107.08541870117188	1242410.0
109.10081481933594	63909.46484375
111.08001708984375	78659.890625
120.08064270019531	54553084.0
121.10087585449219	284281.09375
131.0489501953125	1774502.0
149.05953979492188	831047.5
149.13247680664062	339685.375
166.0860595703125	3893886.5
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435702
PEPMASS=292.157632
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCS(=O)(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C13H25NO4S/c1-2-3-4-5-6-7-8-9-10-13(15)14-11-12-19(16,17)18/h2H,1,3-12H2,(H,14,15)(H,16,17,18)
INCHIAUX=SGMVVQSFRFYLAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435702
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435702
SCANS=1954
53.00262451171875	11119.587890625
53.03896713256836	5769.58984375
55.01834487915039	16396.08984375
55.05467987060547	552892.6875
57.033897399902344	45788.58984375
57.070289611816406	83469.1015625
59.04948806762695	25937.12109375
60.617347717285156	3414.609130859375
63.38261795043945	4276.123046875
65.03894805908203	6260.13427734375
67.05449676513672	447455.15625
69.07012176513672	874691.625
70.02899169921875	8753.26953125
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73.06492614746094	12135.388671875
79.050537109375	6596.12841796875
79.05432891845703	339952.3125
81.06993865966797	788815.9375
83.04923248291016	37129.921875
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83.08556365966797	1007874.625
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91.05414581298828	65820.15625
92.77523040771484	3870.9462890625
93.06979370117188	686425.3125
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105.06983947753906	18477.91796875
107.08541870117188	620418.375
108.01124572753906	615817.4375
108.99532318115234	11451.814453125
109.06412506103516	9710.1494140625
109.10113525390625	93060.03125
111.0802993774414	165614.796875
119.08538818359375	6028.11865234375
121.10102844238281	203328.40625
123.11634826660156	29780.197265625
125.0960464477539	30806.830078125
126.02177429199219	4735006.0
147.11668395996094	9658.3544921875
149.13229370117188	254846.90625
167.1427764892578	56337.01171875
192.4906005859375	4040.785400390625
194.04757690429688	12994.0126953125
208.06382751464844	6586.5576171875
210.18557739257812	8108.2783203125
213.42604064941406	5744.58642578125
224.634765625	4016.021728515625
271.173095703125	4263.7373046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435703
PEPMASS=314.139488
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C11:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCS(=O)(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C13H25NO4S/c1-2-3-4-5-6-7-8-9-10-13(15)14-11-12-19(16,17)18/h2H,1,3-12H2,(H,14,15)(H,16,17,18)
INCHIAUX=SGMVVQSFRFYLAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435703
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435703
SCANS=1952
84.08076477050781	6052.42529296875
85.0841293334961	3027.951171875
91.35591888427734	1349.1583251953125
97.8200454711914	1361.497802734375
114.95858764648438	1526.4527587890625
127.32886505126953	1606.852783203125
130.9778594970703	1795.4197998046875
148.00376892089844	115740.21875
210.1846160888672	2273.60009765625
266.599365234375	1573.9112548828125
266.6321716308594	1600.4990234375
314.1287536621094	3483.1728515625
332.1379089355469	5400.33984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435704
PEPMASS=309.184023
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tau-C11:1 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCS(=O)(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C13H25NO4S/c1-2-3-4-5-6-7-8-9-10-13(15)14-11-12-19(16,17)18/h2H,1,3-12H2,(H,14,15)(H,16,17,18)
INCHIAUX=SGMVVQSFRFYLAV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435704
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435704
SCANS=1951
54.23978805541992	1242.518798828125
55.052101135253906	2613.55615234375
55.0546875	36388.21484375
57.03388214111328	1927.6630859375
57.0703239440918	5138.66845703125
59.049659729003906	1491.614501953125
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67.05450439453125	111570.8046875
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77.81300354003906	1602.966064453125
79.05430603027344	27476.568359375
81.06996154785156	92000.9296875
83.04898834228516	2216.554443359375
83.0855941772461	68695.5546875
85.06487274169922	20402.236328125
87.41422271728516	1895.638427734375
91.05412292480469	3828.995849609375
93.06985473632812	62285.0546875
95.04911041259766	2821.936767578125
95.08548736572266	16585.90234375
97.06460571289062	13614.484375
97.10105895996094	10439.1044921875
99.0801773071289	7885.396484375
105.06948852539062	2665.79638671875
105.3371353149414	1518.29150390625
107.08544158935547	49405.14453125
108.01129913330078	39219.6015625
109.10106658935547	5861.380859375
111.08039855957031	6949.59326171875
121.10107421875	17020.966796875
125.09660339355469	2142.7158203125
126.02182006835938	488044.25
140.8920135498047	1785.9136962890625
144.58795166015625	1596.2960205078125
149.1324005126953	27748.16015625
167.14309692382812	2447.631103515625
223.38124084472656	1719.3033447265625
295.4537658691406	1616.2564697265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435705
PEPMASS=286.201262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C(O)C)CCCCCCCCC=C
INCHI=InChI=1S/C15H27NO4/c1-3-4-5-6-7-8-9-10-11-13(18)16-14(12(2)17)15(19)20/h3,12,14,17H,1,4-11H2,2H3,(H,16,18)(H,19,20)
INCHIAUX=QZAHFOMTWAIWBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435705
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435705
SCANS=2305
50.19976806640625	7990.169921875
50.20164108276367	12740.20703125
53.00274658203125	7984.1474609375
53.03925704956055	13159.68359375
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435706
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FRAGMENTATION_METHOD=N/A
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435706
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435706
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268.1904602050781	14705.0615234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435707
PEPMASS=308.183105
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
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INCHIAUX=QZAHFOMTWAIWBS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435707
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435707
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238.21644592285156	139699.25
283.96368408203125	2594.5068359375
308.2677307128906	1915.5194091796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435708
PEPMASS=327.243083
CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=QHLWIEHZTPJZFL-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435708
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435708
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310.217041015625	1104491.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435709
PEPMASS=349.224713
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
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INCHIAUX=QHLWIEHZTPJZFL-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435709
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435709
SCANS=3466
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328.562255859375	9460.9306640625
349.2265625	19349.072265625
366.9804382324219	8852.9765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435710
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
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INCHIAUX=QHLWIEHZTPJZFL-UHFFFAOYSA-N
PUBMED=N/A
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USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435710
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435711
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SEQ=*..*
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NAME=tryptamine-C11:1 [M+K]+
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INCHIAUX=QHLWIEHZTPJZFL-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435711
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435711
SCANS=3459
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144.08099365234375	7313.49853515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435712
PEPMASS=255.242932
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=SGWAPYCNVRSPGR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435712
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435712
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238.2163543701172	9130934.0
255.2433319091797	166337.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435714
PEPMASS=256.190774
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=SWGXIJOBHFOVOL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435714
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435714
SCANS=2952
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233.13380432128906	10760.3076171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435716
PEPMASS=299.196833
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC(N)=O)CCCCCCCCC=C
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INCHIAUX=KTSGQHVABWQLTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435716
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435716
SCANS=2048
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281.2462158203125	7645.470703125
304.255126953125	7397.833984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435717
PEPMASS=321.17835
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C11:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHI=InChI=1S/C15H26N2O4/c1-2-3-4-5-6-7-8-9-10-14(19)17-12(15(20)21)11-13(16)18/h2,12H,1,3-11H2,(H2,16,18)(H,17,19)(H,20,21)
INCHIAUX=KTSGQHVABWQLTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435717
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435717
SCANS=2050
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295.18853759765625	2419.46435546875
321.1765441894531	1801.3641357421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435718
PEPMASS=300.180644
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C11:1 [M+H]+
PI=Dorrestein
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INCHIAUX=NSCBBCHGAKIAOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435718
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435718
SCANS=2379
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320.93927001953125	2301.63818359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435719
PEPMASS=282.169992
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
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NAME=Asp-C11:1 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC(O)=O)CCCCCCCCC=C
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INCHIAUX=NSCBBCHGAKIAOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435719
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435719
SCANS=2049
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236.1648406982422	2289.463134765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435720
PEPMASS=322.162657
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asp-C11:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C15H25NO5/c1-2-3-4-5-6-7-8-9-10-13(17)16-12(15(20)21)11-14(18)19/h2,12H,1,3-11H2,(H,16,17)(H,18,19)(H,20,21)
INCHIAUX=NSCBBCHGAKIAOJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435720
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435720
SCANS=2382
52.49049377441406	1035.6458740234375
56.26252746582031	1347.4842529296875
58.52252960205078	1263.0531005859375
60.44032287597656	1114.0186767578125
65.86061096191406	1242.1444091796875
87.37488555908203	1235.9287109375
92.38972473144531	1403.8455810546875
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110.07106018066406	3714.923095703125
125.960693359375	1386.740966796875
130.03466796875	2428.31884765625
135.55963134765625	1391.4344482421875
138.9895782470703	1489.803955078125
156.02627563476562	6946.76806640625
178.12933349609375	1462.154541015625
191.27853393554688	1686.880615234375
192.31141662597656	1461.2017822265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435721
PEPMASS=342.239018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C
INCHI=InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24)
INCHIAUX=RLWPZICNTQULBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435721
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435721
SCANS=2117
54.49046325683594	13337.3505859375
55.05466842651367	667286.875
57.03388214111328	44539.73046875
57.07030487060547	110672.375
58.06551742553711	12893.5439453125
65.0387954711914	61201.01171875
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68.049560546875	27149.18359375
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69.07010650634766	917775.375
70.0653305053711	7241013.0
70.11760711669922	11721.564453125
71.04933166503906	145508.78125
71.08572387695312	52258.9609375
79.05431365966797	852507.25
81.06991577148438	3496135.0
83.04922485351562	36457.2265625
83.08554077148438	1322236.625
83.71393585205078	12774.6513671875
84.0442886352539	25781.791015625
85.06478881835938	808516.6875
86.06006622314453	225160.375
87.091552734375	48190.609375
88.07561492919922	23059.08203125
91.0540771484375	118985.8515625
93.06977081298828	2049186.625
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96.0441665649414	73425.6796875
96.08087921142578	21921.07421875
97.06480407714844	242628.078125
97.07581329345703	210626.390625
97.10102844238281	210053.609375
98.05992889404297	53952.8984375
99.08031463623047	317035.875
105.06965637207031	53466.9375
107.08538818359375	1789634.75
109.10106658935547	102263.09375
110.09663391113281	18472.57421875
111.0802993774414	138468.28125
113.07076263427734	7495249.0
114.05482482910156	1800093.75
115.08641815185547	2077115.75
116.0622787475586	30959.513671875
116.07041931152344	474778.375
121.10100555419922	610881.0625
123.11653137207031	30539.3828125
124.11173248291016	18295.537109375
125.0955581665039	21644.685546875
131.08154296875	22308.962890625
133.09739685058594	15844.0126953125
141.06565856933594	227683.65625
142.04949951171875	132629.8125
142.1585235595703	12594.0439453125
147.11668395996094	34763.203125
149.13229370117188	1118294.75
159.0762481689453	4439051.5
166.158447265625	88391.5390625
167.1429901123047	67113.7734375
176.10321044921875	18572.568359375
196.59280395507812	11987.42578125
262.1033020019531	14213.3115234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435722
PEPMASS=364.220389
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C11:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=C
INCHI=InChI=1S/C17H31N3O4/c1-2-3-4-5-6-7-8-9-12-15(21)20-14(16(22)23)11-10-13-19-17(18)24/h2,14H,1,3-13H2,(H,20,21)(H,22,23)(H3,18,19,24)
INCHIAUX=RLWPZICNTQULBT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435722
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435722
SCANS=2119
54.4415283203125	1305.7955322265625
56.22800064086914	1463.8690185546875
58.46630859375	1437.243408203125
67.42481231689453	1336.713623046875
68.37085723876953	1522.3018798828125
70.06520080566406	1585.3896484375
79.74349975585938	1610.04052734375
87.68634033203125	1472.136962890625
92.0469741821289	30796.0546875
97.49801635742188	1589.3924560546875
109.07350158691406	62103.5859375
125.97676086425781	1707.427490234375
135.05245971679688	3546.873779296875
137.068359375	38380.6328125
138.05235290527344	134101.140625
152.06642150878906	3785.3876953125
152.06900024414062	2597.92578125
152.07928466796875	162661.53125
153.06332397460938	212799.234375
155.07888793945312	33177.35546875
164.0322265625	2399.402099609375
180.07440185546875	5780.15673828125
181.05809020996094	71545.703125
198.08465576171875	177990.328125
249.47076416015625	1982.0279541015625
295.22332763671875	2959.55517578125
303.2029724121094	5331.3818359375
304.18585205078125	2515.580322265625
344.1412353515625	1945.872802734375
347.1940612792969	15595.515625
364.2209167480469	8353.6455078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435723
PEPMASS=242.174998
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCC(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C13H23NO3/c1-2-3-4-5-6-7-8-9-10-12(15)14-11-13(16)17/h2H,1,3-11H2,(H,14,15)(H,16,17)
INCHIAUX=ZROLMAVYZOMHRS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435723
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435723
SCANS=2599
50.473575592041016	6557.26123046875
53.03912353515625	14575.1005859375
55.018402099609375	21048.50390625
55.05469512939453	1392886.125
56.12256622314453	6394.83056640625
57.0339469909668	59193.58203125
57.07029724121094	178020.265625
59.0495491027832	53477.125
61.602333068847656	7382.388671875
65.03882598876953	23374.208984375
67.05451965332031	1635831.625
69.03368377685547	8122.42236328125
69.07014465332031	1769637.0
71.04937744140625	182592.296875
71.08573913574219	32803.34765625
73.06490325927734	15424.6025390625
74.0969009399414	7456.2392578125
76.03948211669922	4356212.5
77.03862762451172	8696.2265625
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84.04447174072266	10785.9482421875
85.05958557128906	13200.68359375
85.0648422241211	254818.0625
91.05421447753906	135572.46875
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99.08049011230469	84814.2890625
105.04510498046875	10538.400390625
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113.29178619384766	8475.06640625
119.08546447753906	19757.505859375
121.10105895996094	519103.90625
123.11676788330078	47746.67578125
125.09600067138672	45522.01171875
127.32811737060547	8245.912109375
139.10145568847656	6960.26611328125
145.2165985107422	7758.9111328125
147.1168212890625	23364.40234375
149.13238525390625	775388.625
167.1427764892578	81947.203125
194.71005249023438	8219.5927734375
196.16925048828125	25306.728515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435724
PEPMASS=322.212589
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h2,11-12,14H,1,3-10,13H2,(H,18,19)(H,20,21)(H,22,23)
INCHIAUX=FMMMTGFKWYRJRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435724
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435724
SCANS=1387
54.03437042236328	34141.81640625
55.052001953125	64421.76171875
55.05466079711914	1174030.0
56.049720764160156	190110.90625
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60.97987365722656	31283.919921875
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67.05449676513672	2069280.875
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69.07012939453125	707402.5625
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81.04473876953125	200097.75
81.06991577148438	1583312.25
81.77180480957031	47221.69140625
82.05242919921875	272467.9375
83.0604019165039	2724975.5
83.08555603027344	1026754.125
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110.07108306884766	98244936.0
111.05509948730469	239981.515625
112.08677673339844	491025.84375
121.03934478759766	70132.515625
121.10115051269531	213617.171875
122.87041473388672	39046.046875
134.23342895507812	37238.6875
138.0659637451172	133978.6875
139.049560546875	192952.828125
146.09422302246094	45713.68359375
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149.2384796142578	46044.85546875
156.0765838623047	27120082.0
206.53225708007812	43320.3125
258.1971740722656	55296.421875
266.5962829589844	37608.390625
276.2060241699219	85905.28125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435725
PEPMASS=665.398775
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C11:1 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h2,11-12,14H,1,3-10,13H2,(H,18,19)(H,20,21)(H,22,23)
INCHIAUX=FMMMTGFKWYRJRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435725
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435725
SCANS=1390
60.515281677246094	1932.47705078125
90.82330322265625	2028.5885009765625
103.55048370361328	2443.94189453125
110.07111358642578	14505.83203125
132.05322265625	11073.64453125
133.03712463378906	19423.326171875
136.52667236328125	2047.0616455078125
143.22654724121094	3119.77490234375
144.7547607421875	2046.9881591796875
145.70263671875	2018.9061279296875
146.12811279296875	2371.563720703125
160.0479278564453	32003.548828125
167.73025512695312	2263.057373046875
176.25723266601562	2171.052978515625
178.05857849121094	76513.59375
207.13563537597656	3340.13134765625
217.20016479492188	2436.64501953125
256.9128112792969	2433.0537109375
273.80615234375	2441.207763671875
309.5491027832031	3004.52392578125
318.20098876953125	6865.87060546875
344.1943664550781	8084.07568359375
594.736328125	3138.85205078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435726
PEPMASS=344.194071
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C11:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C17H27N3O3/c1-2-3-4-5-6-7-8-9-10-16(21)20-14(17(22)23)13-15-18-11-12-19-15/h2,11-12,14H,1,3-10,13H2,(H,18,19)(H,20,21)(H,22,23)
INCHIAUX=FMMMTGFKWYRJRI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435726
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435726
SCANS=1388
83.0603256225586	1818.4661865234375
89.0596694946289	5128.57958984375
93.04460906982422	2390.027587890625
110.07118225097656	92869.1796875
117.04212951660156	4074.344482421875
132.04296875	1924.750732421875
132.05303955078125	54345.73046875
133.03704833984375	69519.453125
134.0687713623047	3521.50634765625
160.04798889160156	55931.3203125
163.2058563232422	1604.261474609375
178.05848693847656	273858.40625
182.12913513183594	1645.6568603515625
192.2926025390625	1684.39453125
260.0274658203125	1876.1439208984375
298.18670654296875	2184.919189453125
344.19525146484375	3647.409423828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435727
PEPMASS=316.19377
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCSC)C(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C16H29NO3S/c1-3-4-5-6-7-8-9-10-11-15(18)17-14(16(19)20)12-13-21-2/h3,14H,1,4-13H2,2H3,(H,17,18)(H,19,20)
INCHIAUX=LPSJWXVWLMWPNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435727
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435727
SCANS=3345
50.55268478393555	13313.9384765625
50.838436126708984	12773.591796875
51.996917724609375	13149.29296875
55.018333435058594	13768.1455078125
55.054664611816406	587796.1875
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61.01099395751953	1600464.0
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102.04473114013672	18877.751953125
102.04793548583984	32513.265625
102.0548324584961	1069347.0
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111.08041381835938	47100.40234375
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149.13226318359375	236879.6875
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173.1110076904297	17260.3984375
192.17410278320312	59997.71875
192.55711364746094	18110.009765625
194.1536102294922	253356.25
222.1848907470703	289416.0
268.1903076171875	339441.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435728
PEPMASS=299.232617
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h2,14H,1,3-13,17H2,(H,18,19)(H,20,21)
INCHIAUX=ZEZKSHMMINHJOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435728
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435728
SCANS=1540
55.054683685302734	518701.84375
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57.07042694091797	66161.578125
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121.10110473632812	122255.03125
133.0969696044922	425400.25
149.13221740722656	188396.875
235.2169952392578	14450.76953125
236.2000732421875	27226.849609375
282.20574951171875	43042.44140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435729
PEPMASS=281.222504
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C11:1 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h2,14H,1,3-13,17H2,(H,18,19)(H,20,21)
INCHIAUX=ZEZKSHMMINHJOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435729
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435729
SCANS=2677
51.61054992675781	1258.1258544921875
55.01822280883789	1855.733154296875
55.054630279541016	9189.3388671875
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85.06473541259766	3055.0205078125
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115.08650207519531	320818.78125
121.1011962890625	2714.8359375
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166.1591796875	3774.4033203125
235.21600341796875	1973.8194580078125
245.8234405517578	1381.4676513671875
263.21087646484375	1547.2423095703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435730
PEPMASS=321.214752
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C11:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C16H30N2O3/c1-2-3-4-5-6-7-8-9-12-15(19)18-14(16(20)21)11-10-13-17/h2,14H,1,3-13,17H2,(H,18,19)(H,20,21)
INCHIAUX=ZEZKSHMMINHJOV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435730
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435730
SCANS=1374
50.47273635864258	1269.270263671875
59.75442886352539	1093.223388671875
73.7469482421875	1215.2996826171875
97.76758575439453	1485.7626953125
137.06834411621094	15344.6611328125
338.31103515625	1698.0849609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435731
PEPMASS=272.185694
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CO)CCCCCCCCC=C
INCHI=InChI=1S/C14H25NO4/c1-2-3-4-5-6-7-8-9-10-13(17)15-12(11-16)14(18)19/h2,12,16H,1,3-11H2,(H,15,17)(H,18,19)
INCHIAUX=ZBGRPFNYZLNZSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435731
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435731
SCANS=2246
53.00271987915039	7105.5693359375
53.0391731262207	8451.0166015625
55.018184661865234	8255.1953125
55.0546760559082	964225.4375
57.033931732177734	24842.87890625
57.07034683227539	84350.8984375
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66.0642318725586	9384.392578125
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70.02897644042969	81540.390625
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74.09651184082031	10720.330078125
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109.10124206542969	58309.40234375
111.08039855957031	62549.06640625
119.08563995361328	8883.5390625
121.1009521484375	247345.453125
123.11659240722656	14255.5
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138.09060668945312	9472.7041015625
147.115966796875	12062.560546875
149.13229370117188	270997.71875
155.634521484375	8345.275390625
167.14276123046875	22837.65625
179.54269409179688	9074.443359375
180.1744842529297	11704.49609375
205.72752380371094	11163.841796875
208.16932678222656	69025.421875
235.52566528320312	11115.0068359375
254.17434692382812	23074.37109375
273.10369873046875	8621.2919921875
294.595703125	9676.603515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435732
PEPMASS=371.232759
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C
INCHI=InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27)
INCHIAUX=DTOHGLOKPCEOPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435732
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435732
SCANS=3393
51.651832580566406	42012.8203125
55.05470275878906	996975.25
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143.07257080078125	286622.15625
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149.1328887939453	269240.5625
158.0836944580078	90366.1796875
159.09158325195312	18751410.0
160.07546997070312	798440.3125
166.5011749267578	54117.1171875
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170.05987548828125	2807869.25
187.08657836914062	339485.28125
188.07041931152344	36246840.0
205.09690856933594	168572.34375
245.8971710205078	57030.94140625
307.2171325683594	98042.546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435733
PEPMASS=393.2144
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C11:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C
INCHI=InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27)
INCHIAUX=DTOHGLOKPCEOPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435733
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435733
SCANS=3399
53.53865432739258	2043.7425537109375
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287.0128479003906	2412.092041015625
342.1357421875	2355.477783203125
356.4498291015625	2563.032958984375
393.2164611816406	2340.565185546875
414.22357177734375	2693.637451171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435734
PEPMASS=741.458315
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C11:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C
INCHI=InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27)
INCHIAUX=DTOHGLOKPCEOPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435734
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435734
SCANS=3395
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81.77263641357422	2498.203369140625
83.08556365966797	14902.9228515625
85.0648422241211	10307.759765625
88.38919067382812	2655.962158203125
91.05394744873047	4551.29833984375
91.50767517089844	2535.77490234375
93.06993865966797	23433.166015625
95.08538055419922	5994.70166015625
97.0645523071289	3173.369873046875
99.08019256591797	5014.6845703125
107.08575439453125	20986.373046875
115.05423736572266	4651.0576171875
118.06476593017578	24747.7734375
121.10092163085938	6003.73046875
130.06494140625	86591.609375
132.08059692382812	88953.140625
142.06471252441406	10732.98046875
143.0720977783203	4265.29296875
144.0806427001953	62885.6875
146.05984497070312	428087.25
149.1322784423828	13336.56640625
159.091552734375	597264.625
160.07537841796875	11607.2783203125
169.07577514648438	9005.044921875
170.059814453125	58059.26171875
187.07211303710938	3286.869140625
187.0861053466797	18656.169921875
188.0703887939453	1446868.0
205.0970916748047	38565.94140625
274.9832763671875	2770.197265625
325.2269592285156	2988.586669921875
325.9877624511719	3509.249755859375
345.33404541015625	3837.538818359375
384.3138427734375	2816.478759765625
534.5181884765625	3371.673583984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435735
PEPMASS=409.187055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C11:1 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCC=C
INCHI=InChI=1S/C22H30N2O3/c1-2-3-4-5-6-7-8-9-14-21(25)24-20(22(26)27)15-17-16-23-19-13-11-10-12-18(17)19/h2,10-13,16,20,23H,1,3-9,14-15H2,(H,24,25)(H,26,27)
INCHIAUX=DTOHGLOKPCEOPZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435735
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435735
SCANS=611
63.933982849121094	1416.5111083984375
70.06558227539062	1549.519287109375
72.0811996459961	1780.9974365234375
91.05411529541016	1819.40869140625
108.13968658447266	1581.9306640625
117.05706024169922	2382.21142578125
117.06961059570312	2704.912841796875
118.0649642944336	29874.919921875
123.20415496826172	1600.9013671875
130.06483459472656	3684.734619140625
132.08059692382812	14400.00390625
140.33432006835938	1583.5806884765625
142.0650634765625	2802.4033203125
143.07266235351562	3598.35302734375
144.08062744140625	39498.77734375
146.0598602294922	222018.046875
159.09169006347656	27308.396484375
160.07577514648438	4706.8662109375
170.05987548828125	13369.8515625
184.66416931152344	1987.2933349609375
188.07037353515625	262610.96875
205.0973358154297	1948.05810546875
214.28346252441406	2035.2596435546875
215.37705993652344	1830.477294921875
252.12757873535156	1975.9901123046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435736
PEPMASS=348.21703
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CC=C(O)C=C1)CCCCCCCCC=C
INCHI=InChI=1S/C20H29NO4/c1-2-3-4-5-6-7-8-9-10-19(23)21-18(20(24)25)15-16-11-13-17(22)14-12-16/h2,11-14,18,22H,1,3-10,15H2,(H,21,23)(H,24,25)
INCHIAUX=PTJUGYKCQAHUBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435736
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435736
SCANS=3199
51.02357482910156	17082.84765625
53.039222717285156	21690.248046875
54.19259262084961	22441.818359375
54.66118621826172	19958.359375
55.018287658691406	40526.8515625
55.05200958251953	44156.57421875
55.05466842651367	888760.3125
57.034000396728516	24715.447265625
57.07027053833008	105796.1015625
60.55000305175781	23187.849609375
65.03878784179688	133883.765625
67.05448913574219	3467992.0
69.07012939453125	912327.6875
70.1787338256836	22370.876953125
71.04931640625	76654.53125
71.08602905273438	22708.833984375
77.03845977783203	43780.4296875
79.05430603027344	924795.75
81.06993865966797	2743382.75
83.0855712890625	909405.1875
85.06481170654297	517686.71875
86.17765045166016	24536.296875
88.66707611083984	25136.64453125
91.05412292480469	2567769.0
93.06977844238281	1412934.625
95.04911041259766	505318.21875
95.08544158935547	314507.6875
97.06480407714844	123958.5625
97.10079193115234	133711.71875
99.08029174804688	187662.828125
103.05403900146484	87483.9765625
105.06973266601562	87237.0
107.04884338378906	128433.8515625
107.08537292480469	1184047.875
109.06474304199219	88655.109375
109.10084533691406	78153.1640625
111.0801773071289	63355.44140625
114.11023712158203	44733.81640625
118.0648193359375	151624.984375
119.04901123046875	5843272.5
121.06434631347656	231643.515625
121.10099029541016	292234.0
123.04386901855469	7651168.0
136.07553100585938	33368856.0
137.05967712402344	103047.8828125
147.0438232421875	4573537.5
147.116943359375	30645.255859375
149.13198852539062	293859.25
165.05447387695312	13044040.0
182.08096313476562	1625337.5
238.9868927001953	26801.5078125
334.2925720214844	26841.791015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435737
PEPMASS=370.198533
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C11:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CC=C(O)C=C1)CCCCCCCCC=C
INCHI=InChI=1S/C20H29NO4/c1-2-3-4-5-6-7-8-9-10-19(23)21-18(20(24)25)15-16-11-13-17(22)14-12-16/h2,11-14,18,22H,1,3-10,15H2,(H,21,23)(H,24,25)
INCHIAUX=PTJUGYKCQAHUBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435737
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435737
SCANS=3195
53.58349609375	1162.787841796875
70.06533813476562	4971.9609375
81.06997680664062	1394.74365234375
84.90496826171875	1320.838134765625
95.08560943603516	3775.0830078125
101.36376953125	1442.703857421875
113.07096862792969	6383.48876953125
114.05486297607422	2003.26025390625
120.63044738769531	1564.6845703125
136.0747528076172	1814.60546875
153.32102966308594	1842.198974609375
155.02651977539062	1351.6329345703125
158.05789184570312	2156.40576171875
159.07669067382812	4279.00830078125
193.88893127441406	1473.0452880859375
204.06324768066406	9994.380859375
333.59368896484375	1658.8660888671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435738
PEPMASS=695.426175
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C11:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CC=C(O)C=C1)CCCCCCCCC=C
INCHI=InChI=1S/C20H29NO4/c1-2-3-4-5-6-7-8-9-10-19(23)21-18(20(24)25)15-16-11-13-17(22)14-12-16/h2,11-14,18,22H,1,3-10,15H2,(H,21,23)(H,24,25)
INCHIAUX=PTJUGYKCQAHUBL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435738
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435738
SCANS=3201
50.78181838989258	2110.328857421875
55.05466079711914	18653.666015625
56.45393371582031	2212.687744140625
65.03890991210938	3121.044921875
65.22665405273438	2533.587158203125
67.05448913574219	98495.6640625
69.07013702392578	19923.142578125
79.05422973632812	22182.318359375
81.06526947021484	5741.4521484375
81.06990051269531	79515.65625
83.08544921875	22262.974609375
85.06482696533203	15514.9345703125
87.27962493896484	2590.388916015625
91.05412292480469	46593.62890625
93.02224731445312	2471.020751953125
93.06978607177734	44022.18359375
95.04891967773438	7953.3046875
95.08544158935547	9696.515625
97.0644760131836	4628.26904296875
97.1009292602539	3934.272705078125
99.08039093017578	4709.92724609375
103.05451965332031	4134.099609375
107.04889678955078	5471.19775390625
107.08536529541016	36108.49609375
114.10700225830078	4618.06298828125
119.04898834228516	139972.203125
121.06465911865234	5778.4375
121.1012191772461	13296.2314453125
123.0438461303711	168530.625
131.48304748535156	2753.68798828125
136.0755157470703	1429711.75
147.0316925048828	3402.61865234375
147.04379272460938	146186.78125
149.1321563720703	17654.392578125
165.054443359375	814105.75
182.08091735839844	233819.296875
250.72727966308594	3393.77880859375
371.931396484375	2843.9638671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435739
PEPMASS=284.221877
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C(C)C)CCCCCCCCC=C
INCHI=InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-12-14(18)17-15(13(2)3)16(19)20/h4,13,15H,1,5-12H2,2-3H3,(H,17,18)(H,19,20)
INCHIAUX=CUMDGPLYIACIIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435739
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435739
SCANS=3358
55.05467987060547	5682792.5
56.04991149902344	57045.52734375
57.03392791748047	113166.8125
57.05763626098633	310233.625
57.07027053833008	198557.0
59.04949951171875	80369.921875
60.14707565307617	39482.390625
65.03880310058594	102586.921875
66.0760498046875	50206.4765625
67.05448913574219	6155765.5
69.07013702392578	2472156.0
70.06529998779297	109367.734375
71.0494155883789	175323.453125
71.08586883544922	67600.046875
72.08097076416016	64558256.0
75.03253936767578	41337.59375
79.0543212890625	1510827.5
81.06995391845703	5112184.5
83.08558654785156	2701172.0
85.06482696533203	975257.9375
86.06007385253906	201067.921875
91.05422973632812	262130.671875
93.06981658935547	2737917.25
95.04891204833984	158579.375
95.0854263305664	685292.8125
97.06488037109375	377943.34375
97.10100555419922	483119.21875
99.08039855957031	390165.46875
101.0596923828125	121506.25
105.06942749023438	60200.82421875
107.08543395996094	2462586.0
109.06480407714844	59378.671875
109.10098266601562	157823.75
111.08035278320312	163462.046875
117.07373809814453	89204.5
118.08609771728516	11227057.0
121.10099029541016	738142.0625
132.99533081054688	67299.0625
138.7683563232422	72851.8515625
144.99598693847656	52118.6796875
149.13238525390625	799646.875
164.41795349121094	52974.625
177.67906188964844	47616.4375
191.00149536132812	58446.34765625
212.04647827148438	45363.671875
221.05442810058594	48739.05078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435740
PEPMASS=306.203451
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C11:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C(C)C)CCCCCCCCC=C
INCHI=InChI=1S/C16H29NO3/c1-4-5-6-7-8-9-10-11-12-14(18)17-15(13(2)3)16(19)20/h4,13,15H,1,5-12H2,2-3H3,(H,17,18)(H,19,20)
INCHIAUX=CUMDGPLYIACIIS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435740
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435740
SCANS=3353
52.7213249206543	1142.85107421875
67.05451965332031	1494.1094970703125
72.08106231689453	9732.3759765625
78.65045928955078	1249.7625732421875
81.07009887695312	2365.8662109375
83.0858154296875	2566.22998046875
90.02879333496094	1310.699462890625
92.05736541748047	1632.5865478515625
93.84310913085938	1318.5230712890625
120.08087921142578	14602.173828125
121.06473541259766	4179.9375
122.06793975830078	3297.58251953125
123.07156372070312	1642.5098876953125
123.09158325195312	14716.1923828125
140.06790161132812	5056.0654296875
161.79689025878906	1400.359375
175.46688842773438	1544.279541015625
216.40074157714844	1393.7421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435741
PEPMASS=304.187904
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=PABA-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC1=CC=C(C(O)=O)C=C1)CCCCCCCCC=C
INCHI=InChI=1S/C18H25NO3/c1-2-3-4-5-6-7-8-9-10-17(20)19-16-13-11-15(12-14-16)18(21)22/h2,11-14H,1,3-10H2,(H,19,20)(H,21,22)
INCHIAUX=ZJYUDZMRLIZTAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435741
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435741
SCANS=3296
54.4057731628418	3466.0712890625
55.63960647583008	3760.924560546875
56.23310852050781	4070.806396484375
57.09575653076172	4299.4765625
61.95581817626953	4129.45263671875
70.06536102294922	18298.693359375
71.45307922363281	4537.6611328125
89.10108947753906	4553.41455078125
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107.82621765136719	4289.490234375
112.10939025878906	4712.04248046875
138.05247497558594	75036.4375
192.8579559326172	4912.3564453125
197.27125549316406	4554.3193359375
197.5161895751953	4565.00244140625
224.26101684570312	4970.56884765625
245.55686950683594	4643.31103515625
247.11886596679688	4795.8447265625
304.18719482421875	46437.390625
313.5906066894531	5437.49560546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435744
PEPMASS=270.206305
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C11:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2H,1,3-13H2,(H,16,17)(H,18,19)
INCHIAUX=XPHSWVXMRJPFSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435744
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435744
SCANS=2843
55.05467987060547	4473654.0
57.03395462036133	80274.421875
57.0703239440918	432985.34375
59.04954528808594	65841.4140625
65.03883361816406	113612.6640625
67.05448913574219	9972028.0
68.04966735839844	366900.4375
69.03372955322266	3319365.0
69.07010650634766	3810584.5
71.04939270019531	207582.03125
71.0857162475586	160659.453125
77.03858184814453	66475.2421875
79.05046844482422	38485.51171875
79.05433654785156	2592042.75
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209.5103302001953	52799.06640625
211.29580688476562	63017.1640625
217.97491455078125	52784.28515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435745
PEPMASS=252.195383
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
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INCHIAUX=XPHSWVXMRJPFSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435745
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435745
SCANS=2846
55.05464172363281	3681.062255859375
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146.7859649658203	1264.9803466796875
158.04241943359375	1586.932373046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435746
PEPMASS=561.386844
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=XPHSWVXMRJPFSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435746
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435746
SCANS=2851
56.229400634765625	1753.7176513671875
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292.18817138671875	216244.03125
310.18450927734375	2617.65625
458.31005859375	4848.484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435747
PEPMASS=292.187968
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=XPHSWVXMRJPFSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435747
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435747
SCANS=2844
50.54702377319336	2750.207763671875
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276.23333740234375	3251.255615234375
280.0650329589844	3370.79345703125
292.18817138671875	25612.38671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435748
PEPMASS=539.404627
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C11:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2H,1,3-13H2,(H,16,17)(H,18,19)
INCHIAUX=XPHSWVXMRJPFSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435748
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435748
SCANS=2852
53.002777099609375	2171.581298828125
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189.23289489746094	2669.237548828125
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300.4507141113281	2969.099365234375
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532.2930908203125	3333.256591796875
565.4873657226562	3131.823486328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435749
PEPMASS=308.161616
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C11:1 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCCC=C
INCHI=InChI=1S/C15H27NO3/c1-2-3-4-5-6-7-8-9-11-14(17)16-13-10-12-15(18)19/h2H,1,3-13H2,(H,16,17)(H,18,19)
INCHIAUX=XPHSWVXMRJPFSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435749
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435749
SCANS=2847
54.55859375	1466.47119140625
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290.142578125	5452.4951171875
308.1529846191406	77399.578125
326.1642150878906	10852.845703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435750
PEPMASS=278.22273
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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SMILES=O=C(NCCC1=NC=CN1)CCCCCCCCC=C
INCHI=InChI=1S/C16H27N3O/c1-2-3-4-5-6-7-8-9-10-16(20)19-12-11-15-17-13-14-18-15/h2,13-14H,1,3-12H2,(H,17,18)(H,19,20)
INCHIAUX=LPLQKTJMGUSUEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435750
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435750
SCANS=1532
51.789920806884766	138801.765625
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260.2119140625	429856.0
278.2221984863281	2459743.5
298.2577209472656	180328.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435751
PEPMASS=577.419462
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B10_54_C11_1.mzML
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SMILES=O=C(NCCC1=NC=CN1)CCCCCCCCC=C
INCHI=InChI=1S/C16H27N3O/c1-2-3-4-5-6-7-8-9-10-16(20)19-12-11-15-17-13-14-18-15/h2,13-14H,1,3-12H2,(H,17,18)(H,19,20)
INCHIAUX=LPLQKTJMGUSUEI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435751
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435751
SCANS=1542
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435752
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435752
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435752
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435753
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435754
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435756
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PUBMED=N/A
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435761
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367.1006164550781	4249.587890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435762
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SPECTRUMID=CCMSLIB00011435762
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435763
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SPECTRUMID=CCMSLIB00011435763
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END IONS

BEGIN IONS
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INCHIAUX=XPJHOVGAKANAHW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435764
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435764
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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272.6508483886719	10913.9580078125
322.2593994140625	14662.0283203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435767
PEPMASS=378.235849
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B11_54_C12_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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DATACOLLECTOR=Ipsita
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INCHIAUX=PAJSWVHANGFEOC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435767
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435767
SCANS=2664
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361.2100524902344	9102.693359375
378.235107421875	8362.373046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435768
PEPMASS=327.227766
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B11_54_C12_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CCC(N)=O)CCCCCCCCCC=C
INCHI=InChI=1S/C17H30N2O4/c1-2-3-4-5-6-7-8-9-10-11-16(21)19-14(17(22)23)12-13-15(18)20/h2,14H,1,3-13H2,(H2,18,20)(H,19,21)(H,22,23)
INCHIAUX=DAGDVFYQDOYBPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435768
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435768
SCANS=2650
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236.2000732421875	15711.166015625
256.6586608886719	9653.4130859375
297.7296142578125	9069.2177734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435769
PEPMASS=349.209499
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B11_54_C12_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C12:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHI=InChI=1S/C17H30N2O4/c1-2-3-4-5-6-7-8-9-10-11-16(21)19-14(17(22)23)12-13-15(18)20/h2,14H,1,3-13H2,(H2,18,20)(H,19,21)(H,22,23)
INCHIAUX=DAGDVFYQDOYBPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435769
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435769
SCANS=2653
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349.2095031738281	6073.76708984375
358.7353515625	1850.34912109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435770
PEPMASS=256.190637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B11_54_C12_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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SMILES=O=C(NCC(O)=O)CCCCCCCCCC=C
INCHI=InChI=1S/C14H25NO3/c1-2-3-4-5-6-7-8-9-10-11-13(16)15-12-14(17)18/h2H,1,3-12H2,(H,15,16)(H,17,18)
INCHIAUX=FYJSGDZVYSZEGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435770
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435770
SCANS=3240
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435771
PEPMASS=511.373746
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B11_54_C12_1.mzML
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INCHIAUX=FYJSGDZVYSZEGA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435771
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435771
SCANS=3244
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435772
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INCHIAUX=BWFJRCAJQSRLJY-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435772
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435772
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435773
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INCHIAUX=BWFJRCAJQSRLJY-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435773
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435773
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435774
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COLLISION_ENERGY=45.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435775
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435776
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SPECTRUMID=CCMSLIB00011435776
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435777
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COLLISION_ENERGY=45.0
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INCHIAUX=CNFKSQOYHNFIAU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435777
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435777
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435778
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435779
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435780
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435781
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SPECTRUMID=CCMSLIB00011435781
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435782
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435783
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COLLISION_ENERGY=45.0
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B11_54_C12_1.mzML
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INCHIAUX=NKCQSCVWCFXQEB-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435783
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435784
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INCHIAUX=NKCQSCVWCFXQEB-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435784
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435784
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435785
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435786
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435786
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435786
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435787
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INCHIAUX=DLQMQQWJJDONNG-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435787
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435787
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435788
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435788
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435788
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261.9521789550781	1503.389404296875
267.5924377441406	1653.94921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435789
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INCHIAUX=JDAMQGSZXPCFQZ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435789
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435790
PEPMASS=407.230114
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B11_54_C12_1.mzML
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INCHIAUX=JDAMQGSZXPCFQZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435790
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435790
SCANS=3451
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435791
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B11_54_C12_1.mzML
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INCHIAUX=GIBJNGPXLZPUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435791
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435791
SCANS=3435
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435792
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INCHIAUX=GIBJNGPXLZPUCZ-UHFFFAOYSA-N
PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435793
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435794
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CHARGE=1
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COLLISION_ENERGY=45.0
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USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435794
SCANS=3516
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351.1048583984375	7229.40966796875
363.2394714355469	34429.0078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435795
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INCHIAUX=KUWQSHRFXDXJPJ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435795
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463.5068359375	33072.31640625
641.4241333007812	28740.16015625
643.2312622070312	30970.275390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435796
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435796
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435796
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181.06748962402344	72277.875
244.17172241210938	58038.7421875
294.0118408203125	64231.6328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435797
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435797
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435797
SCANS=3312
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435798
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320.1255798339844	1605.73291015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435799
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435799
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435800
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435800
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435800
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435801
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INCHIAUX=FCAVSASQOOTNDN-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435801
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435801
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435802
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435804
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435804
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435804
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435805
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435806
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435808
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435809
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435810
PEPMASS=535.518963
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B11_54_C12_1.mzML
SEQ=*..*
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INCHIAUX=LDMOIRAJANMETR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435810
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435810
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384.59857177734375	3287.11328125
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435811
PEPMASS=369.285936
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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INCHIAUX=GUWHJKRPNWJGMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435811
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435811
SCANS=2472
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435812
PEPMASS=391.267124
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=GUWHJKRPNWJGMV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435812
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435812
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435813
PEPMASS=341.243157
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
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INCHIAUX=HSTQRXNOXCPYTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435813
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435813
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435814
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CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
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INCHIAUX=HSTQRXNOXCPYTE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435814
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435814
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435815
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CHARGE=1
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COLLISION_ENERGY=45.0
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SMILES=O=C(NC(C(O)=O)CCC(O)=O)CCCCCCCCCCC=C
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INCHIAUX=LEDVJLUWJXBVLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435815
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435815
SCANS=3384
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227.6664581298828	13800.439453125
244.93002319335938	14616.73828125
327.5127868652344	13764.6767578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435816
PEPMASS=364.209125
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C13:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CCC(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C18H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-16(20)19-15(18(23)24)13-14-17(21)22/h2,15H,1,3-14H2,(H,19,20)(H,21,22)(H,23,24)
INCHIAUX=LEDVJLUWJXBVLZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435816
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435816
SCANS=3388
54.702701568603516	1397.9599609375
55.27659606933594	1303.7420654296875
61.6723747253418	1673.2735595703125
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151.04766845703125	3977.96044921875
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223.00418090820312	1942.7254638671875
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300.5125427246094	2059.96337890625
320.3743591308594	1768.9765625
374.86834716796875	1879.0418701171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435817
PEPMASS=326.268735
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C13:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC(C)C)C(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C19H35NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17(19(22)23)15-16(2)3/h4,16-17H,1,5-15H2,2-3H3,(H,20,21)(H,22,23)
INCHIAUX=FYOUEZCXJSLRSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435817
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435817
SCANS=3586
51.588661193847656	63177.38671875
55.018253326416016	84353.96875
55.05466842651367	4690705.0
57.033935546875	115928.171875
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135.11666870117188	1110215.75
296.08526611328125	80329.6484375
331.19696044921875	74806.5234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435818
PEPMASS=308.259833
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C13:1 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC(C)C)C(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C19H35NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17(19(22)23)15-16(2)3/h4,16-17H,1,5-15H2,2-3H3,(H,20,21)(H,22,23)
INCHIAUX=FYOUEZCXJSLRSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435818
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435818
SCANS=2588
51.440956115722656	1287.2899169921875
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207.03379821777344	2103.02783203125
216.18333435058594	2085.2958984375
249.39279174804688	1697.26611328125
259.3688659667969	1668.3572998046875
308.2590637207031	6368.2490234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435819
PEPMASS=343.2951
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C13:1 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC(C)C)C(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C19H35NO3/c1-4-5-6-7-8-9-10-11-12-13-14-18(21)20-17(19(22)23)15-16(2)3/h4,16-17H,1,5-15H2,2-3H3,(H,20,21)(H,22,23)
INCHIAUX=FYOUEZCXJSLRSS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435819
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435819
SCANS=3455
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144.08128356933594	2991.79150390625
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177.16427612304688	3803.078857421875
195.17372131347656	2623.234375
237.85621643066406	2149.837890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435820
PEPMASS=360.253001
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C13:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CC=CC=C1)CCCCCCCCCCC=C
INCHI=InChI=1S/C22H33NO3/c1-2-3-4-5-6-7-8-9-10-14-17-21(24)23-20(22(25)26)18-19-15-12-11-13-16-19/h2,11-13,15-16,20H,1,3-10,14,17-18H2,(H,23,24)(H,25,26)
INCHIAUX=MBBVVFUNKIXNFG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435820
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435820
SCANS=3590
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166.08609008789062	10097972.0
223.6636962890625	132849.75
233.75254821777344	108571.4765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435821
PEPMASS=300.217056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C13:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CO)CCCCCCCCCCC=C
INCHI=InChI=1S/C16H29NO4/c1-2-3-4-5-6-7-8-9-10-11-12-15(19)17-14(13-18)16(20)21/h2,14,18H,1,3-13H2,(H,17,19)(H,20,21)
INCHIAUX=GWMUJZWQWRDGEU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435821
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435821
SCANS=3356
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244.98452758789062	30594.55859375
282.2057189941406	97152.984375
286.0781555175781	33185.5703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435822
PEPMASS=314.232379
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C13:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=HHHCAWSNRMAUIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435822
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435822
SCANS=3405
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195.17367553710938	60969.59765625
250.21644592285156	401440.65625
296.22027587890625	115199.4921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435823
PEPMASS=296.221997
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C13:1 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C(O)C)CCCCCCCCCCC=C
INCHI=InChI=1S/C17H31NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h3,14,16,19H,1,4-13H2,2H3,(H,18,20)(H,21,22)
INCHIAUX=HHHCAWSNRMAUIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435823
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435823
SCANS=3364
51.476966857910156	1970.279052734375
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250.2161865234375	62351.44921875
285.49566650390625	2406.097412109375
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435824
PEPMASS=336.2141
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C13:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C(O)C)CCCCCCCCCCC=C
INCHI=InChI=1S/C17H31NO4/c1-3-4-5-6-7-8-9-10-11-12-13-15(20)18-16(14(2)19)17(21)22/h3,14,16,19H,1,4-13H2,2H3,(H,18,20)(H,21,22)
INCHIAUX=HHHCAWSNRMAUIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435824
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435824
SCANS=3370
58.74416732788086	2588.46435546875
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169.42529296875	3061.45703125
280.47088623046875	3404.3330078125
336.21380615234375	4101.39013671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435825
PEPMASS=283.274098
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C13:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCCN)CCCCCCCCCCC=C
INCHI=InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-9-10-11-14-17(20)19-16-13-12-15-18/h2H,1,3-16,18H2,(H,19,20)
INCHIAUX=GGACMENANWOSFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435825
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435825
SCANS=2485
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224.20071411132812	819574.5
266.2475280761719	8375094.5
283.27374267578125	62726.875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435826
PEPMASS=305.256378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C13:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCCN)CCCCCCCCCCC=C
INCHI=InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-9-10-11-14-17(20)19-16-13-12-15-18/h2H,1,3-16,18H2,(H,19,20)
INCHIAUX=GGACMENANWOSFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435826
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435826
SCANS=2506
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220.8607635498047	1408.092041015625
294.7364196777344	1693.67138671875
304.99298095703125	1385.7947998046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435827
PEPMASS=565.540899
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=putrescine-C13:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCCN)CCCCCCCCCCC=C
INCHI=InChI=1S/C17H34N2O/c1-2-3-4-5-6-7-8-9-10-11-14-17(20)19-16-13-12-15-18/h2H,1,3-16,18H2,(H,19,20)
INCHIAUX=GGACMENANWOSFV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435827
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435827
SCANS=2487
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367.6086730957031	2639.3134765625
446.6502685546875	2729.153076171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435828
PEPMASS=340.332418
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C13:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCCNCCCN)CCCCCCCCCCC=C
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INCHIAUX=KKUYANJIXZVHGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435828
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435828
SCANS=1630
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322.3202209472656	50471.9375
323.30535888671875	4454800.5
340.3318786621094	855762.0625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435829
PEPMASS=362.313715
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C13:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCCNCCCN)CCCCCCCCCCC=C
INCHI=InChI=1S/C20H41N3O/c1-2-3-4-5-6-7-8-9-10-11-15-20(24)23-19-13-12-17-22-18-14-16-21/h2,22H,1,3-19,21H2,(H,23,24)
INCHIAUX=KKUYANJIXZVHGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435829
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435829
SCANS=1627
50.42095947265625	1141.113525390625
61.76295852661133	1371.9146728515625
63.317813873291016	1559.3629150390625
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346.9180908203125	1691.8450927734375
362.3149108886719	23357.85546875
362.3572082519531	3011.031982421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435830
PEPMASS=282.278911
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C13:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHI=InChI=1S/C18H35NO/c1-3-5-7-8-9-10-11-12-13-14-16-18(20)19-17-15-6-4-2/h3H,1,4-17H2,2H3,(H,19,20)
INCHIAUX=ZOPICLMACXFQAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435830
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435830
SCANS=3674
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226.21678161621094	11124.9228515625
282.278564453125	39961.96484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435831
PEPMASS=563.550567
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C13:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCCC)CCCCCCCCCCC=C
INCHI=InChI=1S/C18H35NO/c1-3-5-7-8-9-10-11-12-13-14-16-18(20)19-17-15-6-4-2/h3H,1,4-17H2,2H3,(H,19,20)
INCHIAUX=ZOPICLMACXFQAE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435831
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435831
SCANS=3676
55.054718017578125	5679.6708984375
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465.8312683105469	2230.1767578125
585.7478637695312	2118.181640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435832
PEPMASS=284.221874
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ala-C13:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C)CCCCCCCCCCC=C
INCHI=InChI=1S/C16H29NO3/c1-3-4-5-6-7-8-9-10-11-12-13-15(18)17-14(2)16(19)20/h3,14H,1,4-13H2,2H3,(H,17,18)(H,19,20)
INCHIAUX=WZLXIVXYFLVYIW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435832
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435832
SCANS=3472
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225.849853515625	55041.75390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435833
PEPMASS=327.227885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C13:1 [M+H]+
PI=Dorrestein
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SMILES=O=C(NC(C(O)=O)CC(N)=O)CCCCCCCCCCC=C
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INCHIAUX=UYMKTBXCDPEPMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435833
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435833
SCANS=3242
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264.1944885253906	20596.072265625
282.2056884765625	14918.4951171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435834
PEPMASS=349.209343
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C13:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC(N)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C17H30N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-16(21)19-14(17(22)23)13-15(18)20/h2,14H,1,3-13H2,(H2,18,20)(H,19,21)(H,22,23)
INCHIAUX=UYMKTBXCDPEPMS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435834
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435834
SCANS=3243
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319.5142822265625	2131.488525390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435835
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435835
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435835
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290.7517395019531	3698.93017578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435836
PEPMASS=310.201066
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INCHIAUX=CEAIXHNFSJMYCL-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435836
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435836
SCANS=3239
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260.0195007324219	1865.261962890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435837
PEPMASS=370.269647
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=RGMCWCOWTJFPLK-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435837
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435837
SCANS=3260
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389.36407470703125	21778.05078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435838
PEPMASS=392.251344
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
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INCHIAUX=RGMCWCOWTJFPLK-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435838
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435838
SCANS=3268
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392.252685546875	9367.8076171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435839
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435839
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435839
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435840
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INCHIAUX=MPBQJCXOIWHTDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435840
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435840
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435841
PEPMASS=721.461744
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C13:1 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C19H31N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)22-16(19(24)25)15-17-20-13-14-21-17/h2,13-14,16H,1,3-12,15H2,(H,20,21)(H,22,23)(H,24,25)
INCHIAUX=MPBQJCXOIWHTDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435841
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435841
SCANS=2326
64.27277374267578	1981.4998779296875
77.19319915771484	2340.378173828125
78.10830688476562	2075.15771484375
80.15773010253906	1929.0576171875
110.07117462158203	29063.779296875
117.04205322265625	3633.021728515625
132.0530548095703	29672.501953125
133.03700256347656	31210.939453125
140.53123474121094	2369.100830078125
141.94485473632812	2370.609130859375
160.04794311523438	58329.078125
178.0584716796875	173705.3125
200.81344604492188	2316.333251953125
216.25889587402344	2298.4423828125
246.8974151611328	2456.658203125
346.2320861816406	12984.7412109375
372.2251892089844	13879.69921875
523.0997924804688	2793.36181640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435842
PEPMASS=372.225199
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C13:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C19H31N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)22-16(19(24)25)15-17-20-13-14-21-17/h2,13-14,16H,1,3-12,15H2,(H,20,21)(H,22,23)(H,24,25)
INCHIAUX=MPBQJCXOIWHTDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435842
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435842
SCANS=2325
54.97819137573242	1439.7818603515625
59.41120147705078	1605.6993408203125
83.06033325195312	5675.56787109375
87.41116333007812	1742.4478759765625
93.04456329345703	3146.97900390625
105.0420150756836	2636.487548828125
110.0711441040039	110464.515625
113.06715393066406	1760.3912353515625
114.7967529296875	1663.298583984375
117.04209899902344	3611.37548828125
132.0530548095703	70573.6953125
133.0370330810547	105882.9296875
134.0686798095703	3717.17724609375
151.32261657714844	1944.1727294921875
160.04798889160156	71052.15625
161.03250122070312	1994.058349609375
170.99136352539062	1659.157470703125
178.05844116210938	334503.15625
179.00709533691406	1923.6943359375
186.1016387939453	1619.9229736328125
225.15602111816406	1644.077392578125
233.91944885253906	1980.81298828125
235.29498291015625	1622.4716796875
240.68572998046875	1941.82373046875
249.44906616210938	1636.766845703125
252.04843139648438	1909.957275390625
297.2274475097656	1951.5211181640625
372.2248840332031	2570.235595703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435843
PEPMASS=388.199715
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C13:1 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C19H31N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-18(23)22-16(19(24)25)15-17-20-13-14-21-17/h2,13-14,16H,1,3-12,15H2,(H,20,21)(H,22,23)(H,24,25)
INCHIAUX=MPBQJCXOIWHTDO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435843
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435843
SCANS=2328
54.709869384765625	1330.261962890625
56.129085540771484	1400.8194580078125
56.965232849121094	1992.8875732421875
73.21833801269531	1693.2103271484375
73.92436981201172	1216.729736328125
78.18836212158203	1441.9678955078125
89.05976104736328	5417.71875
178.176025390625	1720.6181640625
183.7259063720703	1563.8885498046875
195.84974670410156	1407.10595703125
215.94839477539062	1539.719970703125
267.1642761230469	2073.927001953125
268.15875244140625	6268.3466796875
274.2628173828125	1601.7911376953125
286.1709289550781	3515.095947265625
294.1744689941406	6636.27490234375
312.1844787597656	4416.42333984375
333.18212890625	9607.7705078125
344.1997375488281	2181.591552734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435844
PEPMASS=341.279878
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C13:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCCN)C(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C19H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-15-18(22)21-17(19(23)24)14-12-13-16-20/h2,17H,1,3-16,20H2,(H,21,22)(H,23,24)
INCHIAUX=SLLWFDFWRYFOPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435844
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435844
SCANS=2686
54.28913497924805	10759.94140625
55.054664611816406	437905.03125
56.04986572265625	364176.125
56.05244064331055	22362.5546875
57.07035446166992	57306.21875
67.05450439453125	351209.0
69.0700912475586	459948.90625
71.04940795898438	19219.701171875
71.0859146118164	22189.896484375
79.05445861816406	117840.6640625
81.06990051269531	351033.59375
83.04915618896484	29457.064453125
83.08563995361328	330279.65625
84.08076477050781	32755172.0
85.06461334228516	99026.3203125
91.05381774902344	20178.349609375
93.06974029541016	140617.34375
94.06510925292969	17707.234375
95.08537292480469	836735.1875
97.06475067138672	53536.39453125
97.10111236572266	188447.046875
99.08027648925781	24154.341796875
101.10706329345703	55215.33203125
102.09139251708984	67033.0546875
107.08561706542969	74379.359375
109.10088348388672	138349.78125
111.0802001953125	34376.37890625
111.11610412597656	20219.822265625
112.075439453125	177089.796875
121.1009521484375	163935.296875
123.11583709716797	11442.390625
129.10206604003906	472165.78125
130.0860595703125	4226118.0
130.3760986328125	11009.4794921875
135.1162109375	113266.6328125
147.1125946044922	630654.625
177.16363525390625	26097.43359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435845
PEPMASS=363.261352
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C13:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCCN)C(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C19H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-15-18(22)21-17(19(23)24)14-12-13-16-20/h2,17H,1,3-16,20H2,(H,21,22)(H,23,24)
INCHIAUX=SLLWFDFWRYFOPL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435845
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435845
SCANS=2688
66.52659606933594	1325.637451171875
70.06544494628906	2116.870361328125
83.25953674316406	1347.0093994140625
90.97655487060547	5778.02490234375
97.11552429199219	1477.7186279296875
111.18474578857422	1675.61572265625
111.27134704589844	1473.3704833984375
114.00643157958984	1608.1085205078125
151.7037811279297	1644.0982666015625
158.96559143066406	2014.95751953125
270.189453125	3646.45458984375
318.2400817871094	170724.15625
363.26287841796875	4146.0224609375
375.01861572265625	1777.3734130859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435847
PEPMASS=344.225002
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C13:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCSC)C(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C18H33NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-17(20)19-16(18(21)22)14-15-23-2/h3,16H,1,4-15H2,2H3,(H,19,20)(H,21,22)
INCHIAUX=RYJTZIXCDYLVAP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435847
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435847
SCANS=3538
51.295799255371094	18370.078125
52.552669525146484	21463.109375
53.03925323486328	21541.00390625
55.018280029296875	44727.8203125
55.05466079711914	919700.6875
56.0499153137207	6393832.0
57.03386688232422	65361.98046875
57.07032775878906	130908.75
60.731815338134766	22214.484375
61.01099395751953	2452485.75
66.9883041381836	30354.255859375
67.05448913574219	927596.5625
69.07011413574219	1004365.0
71.04927062988281	48731.2890625
71.08573150634766	64894.89453125
74.02387237548828	91829.3046875
74.06016540527344	305938.34375
75.02656555175781	40520.45703125
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81.0699462890625	1091122.75
83.04910278320312	119572.65625
83.08061981201172	34054.65625
83.08555603027344	653740.125
83.09040069580078	44717.16796875
84.0444107055664	84496.4375
85.02855682373047	87768.9921875
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87.4168472290039	21297.693359375
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102.05484771728516	1462537.375
103.0112533569336	27175.17578125
104.05272674560547	11204108.0
105.00050354003906	30388.619140625
105.03656005859375	71567.2734375
107.08537292480469	286598.6875
109.1011734008789	452487.03125
111.08027648925781	83153.4453125
111.11681365966797	30446.087890625
121.10104370117188	501995.5
123.11626434326172	41454.390625
133.03160095214844	7501824.5
135.11672973632812	268923.15625
150.05819702148438	3474100.0
170.55755615234375	23241.705078125
177.163818359375	32842.0390625
220.20619201660156	127666.484375
222.18475341796875	234576.25
230.57833862304688	26118.8671875
250.216064453125	425082.53125
256.6056213378906	28283.638671875
296.22174072265625	466252.6875
314.2366638183594	29195.978515625
361.3149108886719	26995.130859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435848
PEPMASS=327.263821
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C13:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C18H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(21)20-16(18(22)23)13-12-15-19/h2,16H,1,3-15,19H2,(H,20,21)(H,22,23)
INCHIAUX=FACREWDDNRWNAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435848
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435848
SCANS=2532
55.0181770324707	16637.265625
55.052005767822266	27425.33203125
55.0546875	450688.3125
57.07034683227539	91128.1171875
67.05451965332031	359586.78125
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116.07047271728516	6379247.5
121.10108947753906	215501.96875
128.4201202392578	12117.23828125
133.09690856933594	461064.71875
135.11669921875	133054.15625
177.1630096435547	27021.646484375
234.21923828125	13338.1650390625
241.70741271972656	13580.0322265625
263.2489013671875	14921.005859375
264.23095703125	17361.62890625
288.33917236328125	12474.6171875
292.01446533203125	14294.40625
310.2372131347656	43363.76953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435849
PEPMASS=349.245948
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C13:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C18H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(21)20-16(18(22)23)13-12-15-19/h2,16H,1,3-15,19H2,(H,20,21)(H,22,23)
INCHIAUX=FACREWDDNRWNAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435849
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435849
SCANS=2294
50.28233337402344	1190.3299560546875
52.905025482177734	1332.3597412109375
58.775299072265625	1454.66650390625
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180.20614624023438	1654.6607666015625
264.6816101074219	1615.4561767578125
293.4840393066406	1607.8565673828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435850
PEPMASS=291.24059
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C13:1 [M-2H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C18H34N2O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(21)20-16(18(22)23)13-12-15-19/h2,16H,1,3-15,19H2,(H,20,21)(H,22,23)
INCHIAUX=FACREWDDNRWNAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435850
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435850
SCANS=2441
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114.54756164550781	1461.977294921875
133.1513671875	1364.6602783203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435851
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INCHIAUX=IUPPVRWAZBIHFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435851
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435851
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272.23077392578125	4619.98046875
294.078125	4029.446044921875
311.302734375	3938.68310546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435852
PEPMASS=342.170738
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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INCHIAUX=IUPPVRWAZBIHFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435852
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435852
SCANS=3160
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342.15814208984375	2022.4793701171875
360.16815185546875	3082.641357421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435853
PEPMASS=337.215221
CHARGE=1
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COLLISION_ENERGY=45.0
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INCHIAUX=IUPPVRWAZBIHFR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435853
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435853
SCANS=3151
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231.89918518066406	1874.5687255859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435854
PEPMASS=399.263856
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
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INCHIAUX=RPNAXBSWSPYSRV-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435854
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435854
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251.20538330078125	101261.2890625
335.24664306640625	150601.671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435855
PEPMASS=421.2458
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
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INCHIAUX=RPNAXBSWSPYSRV-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435855
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435855
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435856
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435856
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435856
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435857
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435858
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435860
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435861
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CHARGE=1
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435862
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435864
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CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C13:1 [2M+Na]+
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DATACOLLECTOR=Ipsita
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INCHIAUX=UOWCWVRGFBLHJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435864
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435864
SCANS=3456
50.31855392456055	3635.4091796875
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395.6975402832031	5233.07568359375
406.441650390625	4053.477294921875
610.5071411132812	4409.07568359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435865
PEPMASS=320.21926
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C13:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-13-16(19)18-15-12-14-17(20)21/h2H,1,3-15H2,(H,18,19)(H,20,21)
INCHIAUX=UOWCWVRGFBLHJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435865
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435865
SCANS=3459
55.054744720458984	13416.798828125
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63.07027053833008	13485.287109375
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78.2734375	12285.4580078125
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163.21353149414062	13834.435546875
184.41241455078125	13135.9130859375
216.46670532226562	13314.5986328125
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245.0334930419922	17588.1875
248.6339874267578	16652.404296875
320.2192687988281	64074.5703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435866
PEPMASS=595.467665
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C13:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-13-16(19)18-15-12-14-17(20)21/h2H,1,3-15H2,(H,18,19)(H,20,21)
INCHIAUX=UOWCWVRGFBLHJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435866
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435866
SCANS=3461
53.291847229003906	2098.05126953125
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107.08545684814453	31847.505859375
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121.10101318359375	64669.77734375
135.11654663085938	40105.42578125
143.90647888183594	3164.515869140625
164.38681030273438	2975.609375
177.1636199951172	10498.8359375
244.7306365966797	2622.50439453125
555.7443237304688	3011.08544921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435867
PEPMASS=336.193024
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C13:1 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCCCCC=C
INCHI=InChI=1S/C17H31NO3/c1-2-3-4-5-6-7-8-9-10-11-13-16(19)18-15-12-14-17(20)21/h2H,1,3-15H2,(H,18,19)(H,20,21)
INCHIAUX=UOWCWVRGFBLHJS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435867
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435867
SCANS=3454
55.054664611816406	15774.9580078125
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266.24761962890625	37855.25390625
281.6364440917969	1640.5184326171875
336.1834716796875	7301.91748046875
336.2686767578125	2403.80322265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435868
PEPMASS=306.253727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C13:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCCCCC=C
INCHI=InChI=1S/C18H31N3O/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)21-14-13-17-19-15-16-20-17/h2,15-16H,1,3-14H2,(H,19,20)(H,21,22)
INCHIAUX=FABNTCCZPSSZEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435868
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435868
SCANS=2508
54.03413772583008	169269.578125
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242.63369750976562	190831.0
288.24310302734375	280796.625
306.2535705566406	2439364.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435869
PEPMASS=633.481465
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C13:1 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCCCCC=C
INCHI=InChI=1S/C18H31N3O/c1-2-3-4-5-6-7-8-9-10-11-12-18(22)21-14-13-17-19-15-16-20-17/h2,15-16H,1,3-14H2,(H,19,20)(H,21,22)
INCHIAUX=FABNTCCZPSSZEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435869
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435869
SCANS=2517
50.360198974609375	1838.0948486328125
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153.17202758789062	2957.56298828125
170.7229461669922	2381.7734375
328.235595703125	1526944.125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435870
PEPMASS=328.235748
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C13:1 [M+Na]+
PI=Dorrestein
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INCHIAUX=FABNTCCZPSSZEK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435870
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435870
SCANS=2535
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229.7404327392578	2827.014892578125
311.2412109375	10637.30859375
328.2366027832031	50831.73046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435871
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CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_B12_54_C13_1.mzML
SEQ=*..*
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INCHIAUX=PLOLVAFPJILSLS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435871
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435871
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SCANS=3497
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310.2236328125	2352.951416015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435879
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SPECTRUMID=CCMSLIB00011435879
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435880
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SPECTRUMID=CCMSLIB00011435880
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378.16973876953125	2579.708251953125
378.2231140136719	3032.08203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435881
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INCHIAUX=IIQTVUFRLTZGGU-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435881
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435881
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435882
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435883
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435884
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INCHIAUX=CCGHVEDGZHWREO-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435884
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435885
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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236.20046997070312	26243.974609375
264.2318420410156	86712.609375
288.0845947265625	2384.939453125
310.2370910644531	41551.62109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435896
PEPMASS=390.263661
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FRAGMENTATION_METHOD=N/A
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SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435896
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435896
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182.08094787597656	2315203.75
191.17930603027344	43129.42578125
213.84677124023438	25993.705078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435897
PEPMASS=369.290081
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
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NAME=tryptamine-C14:1 [M+H]+
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INCHIAUX=NEACDGXCBPMSJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435897
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435897
SCANS=3740
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252.2313995361328	301184.3125
263.631591796875	33101.0390625
352.2626953125	263381.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435898
PEPMASS=391.27145
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=NEACDGXCBPMSJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435898
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435898
SCANS=3749
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243.55259704589844	2042.1900634765625
243.95346069335938	1820.236328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435899
PEPMASS=737.572365
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=NEACDGXCBPMSJH-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435899
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435899
SCANS=3741
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506.2046813964844	5699.3115234375
555.9664916992188	5674.74072265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435900
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
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INCHIAUX=PTMPNCPNGULORP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435900
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435900
SCANS=3078
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297.2917785644531	94803.578125
317.8442077636719	19255.978515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435901
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=PTMPNCPNGULORP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435901
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435901
SCANS=3080
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597.2246704101562	2232.62158203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435902
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
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INCHIAUX=PTMPNCPNGULORP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435902
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435902
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435903
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435903
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568.5939331054688	3184.233154296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435904
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SPECTRUMID=CCMSLIB00011435904
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374.00799560546875	10297.3173828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435905
PEPMASS=392.240528
CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
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INCHIAUX=COUZONNBEXMTGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435905
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435905
SCANS=3563
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392.3313293457031	2541.59521484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435906
PEPMASS=334.234791
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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INCHIAUX=COUZONNBEXMTGE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435906
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435906
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334.23480224609375	74063.6015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435907
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435907
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435907
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435908
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SPECTRUMID=CCMSLIB00011435908
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435909
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SMILES=O=C(NC(CCCCN)C(O)=O)CCCCCCCC=CCCCC
INCHI=InChI=1S/C20H38N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-16-19(23)22-18(20(24)25)15-13-14-17-21/h5-6,18H,2-4,7-17,21H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=SOLJTONTXLVVOP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435909
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435909
SCANS=3292
53.59840393066406	1327.2940673828125
53.90566635131836	1292.9639892578125
59.10417556762695	1452.34375
60.387725830078125	1679.6971435546875
73.05308532714844	1618.1241455078125
75.67424011230469	1424.4637451171875
79.93144989013672	1354.2569580078125
84.53804016113281	1294.5123291015625
84.73206329345703	1421.1395263671875
90.97705841064453	1987.761474609375
95.15409088134766	1552.3004150390625
99.8551254272461	1747.9105224609375
100.14400482177734	1728.57958984375
107.76114654541016	1437.7952880859375
127.61087036132812	1445.900390625
128.6077423095703	1496.1641845703125
129.61561584472656	1391.85888671875
152.07020568847656	7357.1767578125
164.61990356445312	1901.982177734375
238.98988342285156	1531.618408203125
247.3438720703125	1433.760498046875
250.7186279296875	1918.54052734375
284.20721435546875	2437.319580078125
332.2557373046875	63570.89453125
359.0452880859375	1731.1959228515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435911
PEPMASS=341.279424
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C14:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCC=CCCCC
INCHI=InChI=1S/C19H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(22)21-17(19(23)24)14-13-16-20/h5-6,17H,2-4,7-16,20H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=WIRIPBNOQXENRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435911
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435911
SCANS=3131
50.61814880371094	7360.7958984375
55.018104553222656	8879.197265625
55.054691314697266	228398.953125
57.07036590576172	55330.43359375
67.05452728271484	319471.21875
68.0497055053711	37148.71484375
69.06632232666016	21742.30078125
69.07014465332031	465950.34375
70.06534576416016	21111290.0
71.04937744140625	118546.625
71.08566284179688	19933.080078125
74.02388000488281	15356.2783203125
79.05433654785156	133642.828125
81.0699462890625	251538.421875
83.08556365966797	315715.53125
83.0903091430664	18825.388671875
85.10057830810547	12338.2001953125
87.09176635742188	44555.2578125
88.07579803466797	58125.71875
91.05422973632812	17359.705078125
93.06975555419922	203747.625
95.08544921875	249005.96875
97.06480407714844	37944.78125
97.07601165771484	134642.421875
97.10114288330078	141975.3125
98.06000518798828	215115.859375
99.04397583007812	13611.8046875
107.08535766601562	119377.828125
109.10106658935547	228961.703125
111.08045959472656	47882.015625
111.11646270751953	29163.4375
115.08647918701172	2108874.0
116.07047271728516	4674087.0
121.10104370117188	303188.78125
123.11658477783203	51049.71484375
125.09613800048828	15862.5908203125
133.09690856933594	349496.90625
135.11654663085938	142225.546875
149.1324005126953	32857.0234375
191.17922973632812	29655.515625
209.1895294189453	13712.80859375
277.2633972167969	11406.935546875
300.7989501953125	10616.2109375
315.4833068847656	10810.037109375
324.2528381347656	34731.47265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435912
PEPMASS=363.261979
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C14:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCC=CCCCC
INCHI=InChI=1S/C19H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(22)21-17(19(23)24)14-13-16-20/h5-6,17H,2-4,7-16,20H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=WIRIPBNOQXENRG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435912
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435912
SCANS=3147
52.353271484375	1558.13232421875
57.84616470336914	1350.786376953125
60.533477783203125	1280.5882568359375
70.06532287597656	1708.721923828125
71.28447723388672	1382.10009765625
90.97647857666016	12130.0830078125
92.04691314697266	1856.3759765625
114.87477111816406	1684.379150390625
119.61417388916016	1558.5745849609375
123.28453826904297	1293.148681640625
138.0527801513672	4454.0732421875
165.2832794189453	1537.0118408203125
177.0014190673828	1567.6934814453125
184.610107421875	1881.06201171875
239.94203186035156	1886.1683349609375
284.20880126953125	1627.6728515625
318.2404479980469	30053.923828125
329.7322082519531	1597.35009765625
335.255126953125	2084.763916015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435913
PEPMASS=413.279362
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C14:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCC
INCHI=InChI=1S/C25H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(28)27-23(25(29)30)18-20-19-26-22-16-14-13-15-21(20)22/h5-6,13-16,19,23,26H,2-4,7-12,17-18H2,1H3,(H,27,28)(H,29,30)
INCHIAUX=UNDNCOASVAHUCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435913
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435913
SCANS=3664
54.05535125732422	59481.1015625
55.0546760559082	951697.875
55.245506286621094	45302.02734375
57.03388977050781	49347.91015625
57.07024002075195	162629.171875
63.0115852355957	39823.5625
63.65303421020508	49754.73046875
64.50438690185547	38837.421875
67.05103302001953	89397.453125
67.05449676513672	1486581.75
69.07012939453125	1568084.25
71.04925537109375	59319.01953125
71.08597564697266	58146.31640625
74.0238265991211	90558.1796875
77.0387954711914	49526.76953125
79.05433654785156	637032.6875
81.06986999511719	964061.5625
83.08560180664062	1047018.0625
85.06493377685547	61315.40625
85.6067123413086	45431.3828125
88.07546997070312	43062.9453125
89.0382308959961	61114.25
90.397216796875	51929.7890625
91.05366516113281	118434.5625
93.06979370117188	1005946.25
95.08541107177734	916418.4375
97.06475067138672	107207.2109375
97.10133361816406	379660.78125
99.08009338378906	51031.5234375
103.28449249267578	51944.84765625
107.08545684814453	455606.34375
109.10108947753906	735443.9375
111.08052825927734	132199.875
111.11646270751953	69889.984375
115.05335998535156	250470.65625
117.05712890625	200301.828125
117.06934356689453	115147.7421875
118.06493377685547	2331567.25
121.1010513305664	1041317.5625
121.10912322998047	99333.9140625
123.11649322509766	142017.109375
130.06495666503906	4084854.75
132.08059692382812	5817951.5
135.11651611328125	423986.5
142.06488037109375	864539.1875
143.07220458984375	298457.28125
144.044189453125	205970.578125
144.0806121826172	4847221.0
146.05984497070312	27715282.0
149.1324920654297	80493.96875
154.2074737548828	55987.2265625
159.09153747558594	20320516.0
160.07545471191406	938713.6875
169.07568359375	417522.34375
170.05978393554688	2910073.75
187.08676147460938	259997.46875
188.07037353515625	40192696.0
205.09637451171875	233619.359375
207.28533935546875	81536.8125
229.5850372314453	50016.890625
251.2039337158203	64487.3515625
255.54885864257812	54050.6953125
320.6467590332031	51938.3359375
349.2638244628906	84232.8515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435914
PEPMASS=435.261332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C14:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCC=CCCCC
INCHI=InChI=1S/C25H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-17-24(28)27-23(25(29)30)18-20-19-26-22-16-14-13-15-21(20)22/h5-6,13-16,19,23,26H,2-4,7-12,17-18H2,1H3,(H,27,28)(H,29,30)
INCHIAUX=UNDNCOASVAHUCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435914
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435914
SCANS=3672
51.096683502197266	1400.9769287109375
61.724761962890625	1429.6861572265625
66.37487030029297	1557.85107421875
67.05477142333984	2071.82080078125
67.3886947631836	1706.0220947265625
71.08560943603516	1532.1185302734375
84.08060455322266	1650.3055419921875
89.3834457397461	1539.6453857421875
92.55691528320312	1557.80078125
95.06031799316406	49919.00390625
95.08586120605469	1867.707763671875
95.3448257446289	1778.133056640625
96.0054931640625	19034.740234375
96.0579833984375	2147.248779296875
96.06353759765625	11067.966796875
111.0916748046875	4097.4521484375
112.08688354492188	28613.8203125
113.09032440185547	5600.78173828125
126.02178955078125	2906.92578125
132.08090209960938	2491.593994140625
159.09173583984375	5578.1376953125
181.07315063476562	11737.4765625
182.05738830566406	17436.375
210.03445434570312	2278.653076171875
210.0536651611328	11126.3583984375
227.07919311523438	19775.923828125
425.9273681640625	3053.890380859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435916
PEPMASS=312.253262
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C14:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCC=CCCCC
INCHI=InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(20)19-16-13-15-18(21)22/h5-6H,2-4,7-16H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=FWCRRKCWDXNASM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435916
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435916
SCANS=3596
53.03911590576172	199594.40625
55.01830291748047	162578.796875
55.05470275878906	11990657.0
57.033958435058594	489535.84375
57.07032012939453	2399827.25
59.28230667114258	123407.078125
65.03875732421875	301687.3125
67.05452728271484	14864108.0
68.04976654052734	1225804.75
69.03378295898438	9599605.0
69.07015228271484	19848410.0
71.04934692382812	857533.5
71.08576965332031	647249.25
79.05435943603516	6974451.5
81.06995391845703	10888889.0
83.0489501953125	184700.96875
83.08560180664062	11874827.0
85.0648422241211	565412.3125
85.10148620605469	183121.484375
86.06004333496094	287014848.0
87.04399871826172	57689328.0
91.05394744873047	547959.5
93.0698013305664	9646649.0
95.0496826171875	183348.375
95.08541107177734	8573952.0
97.06476593017578	1550363.875
97.10111999511719	4134302.0
99.0803451538086	544508.4375
104.07044982910156	43810956.0
107.08547973632812	5001395.5
109.10103607177734	8321797.5
111.08009338378906	1295510.125
111.11660766601562	490346.46875
121.10101318359375	11150129.0
123.11676025390625	1225286.125
125.0954818725586	426742.46875
135.1068115234375	301033.65625
135.11666870117188	5131053.0
139.11167907714844	349007.40625
147.94964599609375	182305.421875
149.1324920654297	1299469.0
177.5203094482422	162412.359375
191.17881774902344	269970.53125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435917
PEPMASS=645.48048
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C14:1 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCC=CCCCC
INCHI=InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(20)19-16-13-15-18(21)22/h5-6H,2-4,7-16H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=FWCRRKCWDXNASM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435917
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435917
SCANS=3600
50.187408447265625	1694.7325439453125
54.526947021484375	1687.0731201171875
54.86688995361328	1644.0050048828125
66.1981430053711	2301.972900390625
74.2356948852539	2298.173583984375
76.56532287597656	1941.5863037109375
83.15481567382812	2302.853759765625
84.08108520507812	2272.080322265625
95.12260437011719	2054.6357421875
108.04182434082031	6237.1513671875
138.9918212890625	2497.10595703125
145.74037170410156	2160.375244140625
155.00498962402344	2180.85791015625
276.2951354980469	2374.372802734375
334.2348937988281	274637.625
359.0443420410156	2419.989501953125
540.234619140625	2791.948974609375
573.2818603515625	2419.788818359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435919
PEPMASS=623.498682
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C14:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCC=CCCCC
INCHI=InChI=1S/C18H33NO3/c1-2-3-4-5-6-7-8-9-10-11-12-14-17(20)19-16-13-15-18(21)22/h5-6H,2-4,7-16H2,1H3,(H,19,20)(H,21,22)
INCHIAUX=FWCRRKCWDXNASM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435919
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435919
SCANS=3599
53.002620697021484	4993.9912109375
55.05463790893555	208840.21875
57.03390884399414	13584.568359375
57.07027816772461	55411.671875
59.30780792236328	3939.06982421875
65.03872680664062	5764.4189453125
67.05449676513672	332110.0625
68.04969787597656	30772.375
69.03374481201172	305206.78125
69.0366439819336	5716.85009765625
69.07011413574219	489215.03125
69.49888610839844	4441.126953125
70.06526947021484	5770.3193359375
71.0492935180664	23880.3515625
71.08573150634766	30311.666015625
73.06507873535156	4454.2626953125
74.09634399414062	6916.8779296875
79.05435180664062	130721.796875
81.0699234008789	297776.84375
83.04893493652344	5751.66943359375
83.08556365966797	375214.28125
85.06466674804688	15368.7978515625
85.1012191772461	14927.544921875
86.06001281738281	11705280.0
87.0439682006836	1798389.25
91.05360412597656	6635.3740234375
93.06978607177734	218301.203125
95.08538055419922	309824.03125
97.06471252441406	48341.0078125
97.0947036743164	8654.8828125
97.1010513305664	164875.65625
99.08020782470703	17406.294921875
104.07041931152344	2524432.25
107.08536529541016	155063.34375
109.10102081298828	320008.1875
111.08014678955078	52923.390625
111.11656188964844	49588.25
113.09611511230469	12988.984375
121.10096740722656	396608.125
123.11673736572266	72660.4765625
125.09575653076172	15985.8544921875
125.13226318359375	6672.33154296875
135.1165313720703	237376.640625
139.11119079589844	16688.9140625
149.13226318359375	69642.0546875
191.17906188964844	37489.14453125
209.18882751464844	18153.431640625
246.18035888671875	5568.169921875
292.66888427734375	5034.583984375
309.21258544921875	5367.3544921875
351.9733581542969	4898.111328125
376.2309875488281	5678.76416015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435920
PEPMASS=320.269703
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C14:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCC=CCCCC
INCHI=InChI=1S/C19H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)22-15-14-18-20-16-17-21-18/h5-6,16-17H,2-4,7-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=ZZTCBWSNGKFSTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435920
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435920
SCANS=3107
51.67295837402344	106038.6953125
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111.08026123046875	187317.671875
112.0867691040039	195528400.0
113.86526489257812	116073.1875
114.57266235351562	121545.40625
121.1009292602539	1352820.0
123.11707305908203	328489.28125
135.1165313720703	532208.1875
149.13287353515625	275856.90625
175.0121612548828	129367.34375
253.53744506835938	127480.65625
302.2582702636719	205446.390625
320.26934814453125	900103.5
329.1940612792969	159411.40625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435921
PEPMASS=661.513351
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C14:1 [2M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCC=CCCCC
INCHI=InChI=1S/C19H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)22-15-14-18-20-16-17-21-18/h5-6,16-17H,2-4,7-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=ZZTCBWSNGKFSTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435921
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435921
SCANS=3121
55.81616973876953	2075.769775390625
55.93097686767578	1965.760498046875
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76.4157485961914	2259.68115234375
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286.49542236328125	2376.276611328125
342.2513427734375	1131419.875
497.4541015625	2765.00927734375
525.5770874023438	2832.563232421875
632.09375	2585.9384765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435922
PEPMASS=342.251099
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C14:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCC=CCCCC
INCHI=InChI=1S/C19H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)22-15-14-18-20-16-17-21-18/h5-6,16-17H,2-4,7-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=ZZTCBWSNGKFSTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435922
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435922
SCANS=3133
55.017967224121094	3599.962646484375
55.054725646972656	46780.84765625
56.058006286621094	14464.18359375
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99.06324768066406	14749.2119140625
105.88045501708984	2538.576416015625
107.08553314208984	9840.60546875
108.08885192871094	10811.4423828125
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111.11666870117188	3261.2607421875
112.11996459960938	3324.458984375
115.08655548095703	343205.59375
116.07056427001953	760771.25
116.0896224975586	101997.9375
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121.1010971069336	39876.74609375
122.10444641113281	34424.96875
123.11671447753906	6004.8408203125
124.12065124511719	5036.49658203125
131.14581298828125	2779.577392578125
133.0970001220703	58205.55859375
133.10601806640625	2069.136962890625
134.10076904296875	20446.15234375
135.11671447753906	13710.61328125
136.12025451660156	12763.6259765625
149.13265991210938	4560.7470703125
150.13531494140625	4834.23388671875
184.0829315185547	2938.46630859375
192.18255615234375	5583.9267578125
250.374755859375	2820.3134765625
325.2557678222656	8518.6962890625
342.21258544921875	5054.44482421875
342.2516174316406	54078.3046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435923
PEPMASS=639.531025
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C14:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCC=CCCCC
INCHI=InChI=1S/C19H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)22-15-14-18-20-16-17-21-18/h5-6,16-17H,2-4,7-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=ZZTCBWSNGKFSTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435923
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435923
SCANS=3111
54.862972259521484	2811.23388671875
55.05464172363281	21489.609375
55.08184814453125	2456.07666015625
56.049705505371094	2552.6123046875
57.03397750854492	2894.33544921875
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66.73731231689453	2885.249267578125
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74.3396987915039	2549.083251953125
79.05442810058594	7095.73095703125
81.06999206542969	10792.7294921875
81.5105972290039	3190.959228515625
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97.10101318359375	8542.1630859375
107.08544158935547	7584.9951171875
109.1010971069336	8759.40625
112.08674621582031	3644914.5
121.1006088256836	16037.626953125
134.1346435546875	3765.179443359375
135.1163787841797	9896.5380859375
202.9364471435547	3117.96240234375
227.6350555419922	3242.86767578125
244.93002319335938	2589.132080078125
254.1853485107422	3428.00341796875
302.25860595703125	32926.93359375
320.269287109375	246568.578125
342.25146484375	5061.884765625
388.41436767578125	3488.417724609375
497.4726867675781	3053.37841796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435924
PEPMASS=358.223277
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C14:1 [M+K]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCC=CCCCC
INCHI=InChI=1S/C19H33N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-19(23)22-15-14-18-20-16-17-21-18/h5-6,16-17H,2-4,7-15H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=ZZTCBWSNGKFSTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435924
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435924
SCANS=3117
54.182498931884766	1311.7120361328125
55.246253967285156	1363.2210693359375
58.81298065185547	1295.828125
90.97664642333984	2851.375
101.18209838867188	1602.8369140625
144.31617736816406	1766.1973876953125
282.5346984863281	1679.5177001953125
314.3526306152344	1586.5631103515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435925
PEPMASS=354.347922
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C14:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCCNCCCN)CCCCCCCC=CCCCC
INCHI=InChI=1S/C21H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-16-21(25)24-20-14-13-18-23-19-15-17-22/h5-6,23H,2-4,7-20,22H2,1H3,(H,24,25)
INCHIAUX=FWKCUDASJTVHFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435925
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435925
SCANS=2092
53.03895568847656	12022.005859375
55.01835632324219	18942.677734375
55.05470657348633	528802.625
56.04998016357422	17983.92578125
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338.45220947265625	14755.0615234375
354.34759521484375	475240.59375
366.9305725097656	14311.71484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435926
PEPMASS=376.329328
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C14:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCCNCCCN)CCCCCCCC=CCCCC
INCHI=InChI=1S/C21H43N3O/c1-2-3-4-5-6-7-8-9-10-11-12-16-21(25)24-20-14-13-18-23-19-15-17-22/h5-6,23H,2-4,7-20,22H2,1H3,(H,24,25)
INCHIAUX=FWKCUDASJTVHFW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435926
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435926
SCANS=2087
52.878173828125	1347.8563232421875
60.58317565917969	1323.679931640625
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183.52145385742188	1560.4517822265625
211.62576293945312	2083.199951171875
376.3289794921875	11331.0166015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435927
PEPMASS=296.294846
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
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INCHIAUX=YFMJPCYNBKAZFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435927
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435927
SCANS=3777
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226.21636962890625	55082.828125
254.28317260742188	23358.732421875
296.2948303222656	63096.25
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435928
PEPMASS=591.581941
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C1_54_C14_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C14:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=YFMJPCYNBKAZFK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435928
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435928
SCANS=3784
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319.1417236328125	2200.598388671875
323.11737060546875	2360.4375
486.9905090332031	2437.993408203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435929
PEPMASS=397.316863
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Arg-C15:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CCCNC(N)=N)CCCCCCCCC=CCCCC
INCHI=InChI=1S/C21H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-19(26)25-18(20(27)28)15-14-17-24-21(22)23/h5-6,18H,2-4,7-17H2,1H3,(H,25,26)(H,27,28)(H4,22,23,24)
INCHIAUX=QRNPARSGXRGYSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435929
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435929
SCANS=3459
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338.26861572265625	417910.21875
380.292236328125	39079.62890625
397.3179931640625	40758.3046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435930
PEPMASS=419.298616
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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NAME=Arg-C15:1 [M+Na]+
PI=Dorrestein
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INCHIAUX=QRNPARSGXRGYSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435930
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435930
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412.706298828125	1902.9326171875
413.3926086425781	1964.2176513671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435931
PEPMASS=355.258927
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Asn-C15:1 [M+H]+
PI=Dorrestein
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INCHIAUX=GHWBCCMRTPZLER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435931
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435931
SCANS=3583
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325.4586181640625	9057.630859375
356.2092590332031	9320.9931640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435932
PEPMASS=377.240434
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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NAME=Asn-C15:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=GHWBCCMRTPZLER-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435932
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435932
SCANS=3578
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155.04251098632812	186369.65625
167.63389587402344	1632.4677734375
271.8569030761719	1676.6248779296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435933
PEPMASS=398.300827
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=LPJWDOCBMQLMAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435933
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435933
SCANS=3576
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205.19488525390625	68568.8046875
223.205078125	42730.41015625
393.2346496582031	11316.7763671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435934
PEPMASS=380.290619
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C15:1 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCC=CCCCC
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INCHIAUX=LPJWDOCBMQLMAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435934
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435934
SCANS=3503
50.067955017089844	1635.2337646484375
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380.3540344238281	229613.109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435935
PEPMASS=420.28269
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=LPJWDOCBMQLMAC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435935
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435935
SCANS=3570
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420.280029296875	10551.1884765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435936
PEPMASS=369.274476
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=KTUCFBYZZOEZQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435936
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435936
SCANS=3584
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231.4612579345703	8463.9326171875
304.09051513671875	8140.64794921875
367.1402587890625	8817.046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435937
PEPMASS=391.256603
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=KTUCFBYZZOEZQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435937
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435937
SCANS=3571
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391.2560119628906	23213.369140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435938
PEPMASS=370.258446
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C15:1 [M+H]+
PI=Dorrestein
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SMILES=O=C(NC(C(O)=O)CCC(O)=O)CCCCCCCCC=CCCCC
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INCHIAUX=RRINTOPODNWETD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435938
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435938
SCANS=3619
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435939
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435940
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435944
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INCHIAUX=SSUJPUAPKUHDTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435944
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435944
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268.29888916015625	12177.994140625
310.31048583984375	37970.578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435945
PEPMASS=619.613116
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INCHIAUX=SSUJPUAPKUHDTM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435945
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435945
SCANS=3831
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438.50738525390625	2799.585205078125
636.9588623046875	2727.70361328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435946
PEPMASS=312.253042
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
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INCHIAUX=HZUYBRKGFRZPSJ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435946
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435946
SCANS=3678
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435947
PEPMASS=378.2753
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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INCHIAUX=MNQQYCKZICCAHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435947
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435947
SCANS=3271
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435948
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CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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INCHIAUX=MNQQYCKZICCAHD-UHFFFAOYSA-N
PUBMED=N/A
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USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435948
SCANS=3276
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435949
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CHARGE=1
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INCHIAUX=MNQQYCKZICCAHD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435949
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435949
SCANS=3278
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361.21533203125	11796.287109375
370.21563720703125	1796.591796875
372.23211669921875	2941.6884765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435950
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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INCHIAUX=ZVMKLIWMYYOXOW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435950
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435950
SCANS=3750
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435951
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END IONS

BEGIN IONS
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BEGIN IONS
TITLE=CCMSLIB00011435953
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435955
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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205.0965576171875	55907.05859375
207.28370666503906	17891.505859375
251.20657348632812	18458.734375
363.2788391113281	21481.310546875
443.2047424316406	13398.822265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435958
PEPMASS=404.279364
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C15:1 [M+H]+
PI=Dorrestein
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INCHIAUX=QZROWEPXCFZYQM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435958
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435958
SCANS=3659
55.018348693847656	26460.349609375
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123.04383087158203	6494609.5
123.11639404296875	205822.296875
126.29147338867188	34266.35546875
135.1166534423828	339642.96875
136.07550048828125	27788890.0
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147.04379272460938	3955456.0
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163.1477508544922	25526.83984375
165.054443359375	11635619.0
182.08091735839844	1425379.125
182.0972900390625	57317.0859375
223.7788543701172	28475.171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435959
PEPMASS=340.284358
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C15:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C(C)C)CCCCCCCCC=CCCCC
INCHI=InChI=1S/C20H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21-19(17(2)3)20(23)24/h7-8,17,19H,4-6,9-16H2,1-3H3,(H,21,22)(H,23,24)
INCHIAUX=CFIIMLASDGVGBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435959
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435959
SCANS=3686
53.03904342651367	1636.692626953125
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118.10528564453125	5945.392578125
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121.10104370117188	17216.888671875
123.11680603027344	6217.77685546875
135.11663818359375	9798.853515625
138.78509521484375	5360.18896484375
138.7959442138672	3961.634765625
149.13267517089844	3629.898193359375
235.25843811035156	1995.209228515625
301.0589904785156	2014.15673828125
340.2042236328125	2080.120849609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435960
PEPMASS=357.311417
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C15:1 [M+NH3+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C(C)C)CCCCCCCCC=CCCCC
INCHI=InChI=1S/C20H37NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18(22)21-19(17(2)3)20(23)24/h7-8,17,19H,4-6,9-16H2,1-3H3,(H,21,22)(H,23,24)
INCHIAUX=CFIIMLASDGVGBG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435960
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435960
SCANS=3545
50.3203125	1176.8851318359375
51.647918701171875	1306.735595703125
52.99955749511719	1432.774169921875
53.03271484375	1277.2144775390625
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193.99185180664062	1517.88525390625
211.63714599609375	1667.3927001953125
248.666015625	1693.5833740234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435961
PEPMASS=383.30542
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C15:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=CCCCC
INCHI=InChI=1S/C25H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-25(28)26-20-19-22-21-27-24-17-15-14-16-23(22)24/h5-6,14-17,21,27H,2-4,7-13,18-20H2,1H3,(H,26,28)
INCHIAUX=DJPUGKGXBIASBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435961
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435961
SCANS=3780
51.023521423339844	7786.2421875
53.038917541503906	5358.69482421875
55.018341064453125	9337.6005859375
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132.08056640625	188093.03125
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266.24835205078125	44947.015625
338.282958984375	7050.271484375
366.27752685546875	64721.57421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435962
PEPMASS=405.286957
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C15:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=CCCCC
INCHI=InChI=1S/C25H38N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-25(28)26-20-19-22-21-27-24-17-15-14-16-23(22)24/h5-6,14-17,21,27H,2-4,7-13,18-20H2,1H3,(H,26,28)
INCHIAUX=DJPUGKGXBIASBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435962
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435962
SCANS=3774
50.13933563232422	1373.5167236328125
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58.050289154052734	1435.59716796875
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100.54264831542969	1758.9390869140625
102.92704772949219	1562.630126953125
164.41082763671875	1908.548583984375
188.02671813964844	1854.9061279296875
216.1433868408203	1818.2379150390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435963
PEPMASS=765.603317
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C15:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCC=CCCCC
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INCHIAUX=DJPUGKGXBIASBO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435963
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435963
SCANS=3785
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369.5279235839844	3104.054443359375
578.8715209960938	3373.77685546875
759.6051635742188	3314.62060546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011435964
PEPMASS=326.269108
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C2_54_C15_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C15:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCCC=CCCCC
INCHI=InChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-18(21)20-17-14-16-19(22)23/h5-6H,2-4,7-17H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=HGRNTBROQGCONG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435964
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435964
SCANS=3666
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435965
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435967
PEPMASS=689.544735
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435967
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END IONS

BEGIN IONS
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INCHIAUX=OMHDAVKFHJVZLL-UHFFFAOYSA-N
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SPECTRUMID=CCMSLIB00011435968
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END IONS

BEGIN IONS
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INCHIAUX=OMHDAVKFHJVZLL-UHFFFAOYSA-N
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END IONS

BEGIN IONS
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435972
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435973
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435978
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435979
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INCHIAUX=HLGPQXBQDRNSHZ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011435979
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435979
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435980
PEPMASS=434.298373
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INCHIAUX=HLGPQXBQDRNSHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435980
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435980
SCANS=3679
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435981
PEPMASS=383.290169
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C3_54_C16_1.mzML
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INCHIAUX=RTYOSBVPVOEYFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435981
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435981
SCANS=3690
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435982
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INCHIAUX=RTYOSBVPVOEYFN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011435982
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435982
SCANS=3692
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011435983
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INCHIAUX=KJEWCKQQHLMSIM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011435983
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011435983
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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410.4997253417969	1931.7452392578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436001
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436002
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INCHIAUX=SWZCJTACRJVENW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436002
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344.6435241699219	16036.1796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436003
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INCHIAUX=DOCRRDSQSVMONN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436003
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436003
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436004
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END IONS

BEGIN IONS
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184.16937255859375	65454.65234375
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219.2112579345703	2284.4619140625
226.2152862548828	7004.04638671875
232.94668579101562	2916.382568359375
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268.26318359375	3168.95556640625
282.27667236328125	2561.395751953125
282.31500244140625	10065.72265625
299.19720458984375	2157.553955078125
302.33221435546875	2457.2255859375
314.20501708984375	2325.793701171875
324.3258361816406	24404.337890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436006
PEPMASS=647.644487
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C3_54_C16_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C16:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHI=InChI=1S/C21H41NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21(23)22-20-18-6-4-2/h10-11H,3-9,12-20H2,1-2H3,(H,22,23)
INCHIAUX=OXAJJJGPYNZWOW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436006
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436006
SCANS=3905
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226.21588134765625	3944.10302734375
240.23370361328125	3392.8447265625
254.24717712402344	3276.318359375
324.32611083984375	24726.404296875
662.0813598632812	2829.640380859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436008
PEPMASS=340.28475
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C3_54_C16_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C16:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCC=CCCCCCC
INCHI=InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(23)24/h7-8H,2-6,9-18H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=DUBLDIBUCKASCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436008
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436008
SCANS=3763
51.568180084228516	69857.9375
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111.08045959472656	528797.8125
111.11707305908203	263862.71875
121.10104370117188	3598406.75
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139.11143493652344	151667.9375
149.1328582763672	433621.4375
201.19432067871094	101515.4765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436009
PEPMASS=362.266101
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C3_54_C16_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C16:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCC=CCCCCCC
INCHI=InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(23)24/h7-8H,2-6,9-18H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=DUBLDIBUCKASCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436009
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436009
SCANS=3758
57.34873580932617	8684.8212890625
57.89458465576172	8962.90625
67.18616485595703	10376.3818359375
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103.92860412597656	11841.314453125
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112.2083969116211	10769.0859375
189.1710662841797	11234.271484375
285.1087951660156	12792.974609375
285.9351501464844	10694.7412109375
362.26763916015625	37674.90234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436010
PEPMASS=679.561798
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C3_54_C16_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C16:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHI=InChI=1S/C20H37NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(22)21-18-15-17-20(23)24/h7-8H,2-6,9-18H2,1H3,(H,21,22)(H,23,24)
INCHIAUX=DUBLDIBUCKASCR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436010
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436010
SCANS=3765
51.226070404052734	1997.154541015625
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247.355712890625	2735.4794921875
409.8933410644531	3307.979248046875
470.2668151855469	2975.26806640625
571.8671264648438	2827.491455078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436011
PEPMASS=348.301093
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C3_54_C16_1.mzML
SEQ=*..*
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NAME=histamine-C16:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCC=CCCCCCC
INCHI=InChI=1S/C21H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)24-17-16-20-22-18-19-23-20/h7-8,18-19H,2-6,9-17H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=VKCRNDVFUWCODZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436011
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436011
SCANS=3559
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280.6795654296875	251881.6875
330.2877502441406	408251.65625
348.3009338378906	1868844.625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436012
PEPMASS=717.576267
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C3_54_C16_1.mzML
SEQ=*..*
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PI=Dorrestein
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SMILES=O=C(NCCC1=NC=CN1)CCCCCCCC=CCCCCCC
INCHI=InChI=1S/C21H37N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(25)24-17-16-20-22-18-19-23-20/h7-8,18-19H,2-6,9-17H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=VKCRNDVFUWCODZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436012
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436012
SCANS=3576
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257.7673034667969	2975.36572265625
287.5983581542969	2403.95263671875
370.2825927734375	282037.46875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436013
PEPMASS=370.282358
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C3_54_C16_1.mzML
SEQ=*..*
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NAME=histamine-C16:1 [M+Na]+
PI=Dorrestein
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INCHIAUX=VKCRNDVFUWCODZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436013
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436013
SCANS=3582
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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436.1142578125	1812.4873046875
448.3127746582031	4461.3232421875
448.3943176269531	3459.462646484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436020
PEPMASS=397.305848
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=QLSOMCVWUYDWEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436020
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436020
SCANS=3655
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252.0850372314453	14226.7861328125
289.8593444824219	12252.07421875
402.8765869140625	14714.521484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436021
PEPMASS=419.287724
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gln-C17:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=QLSOMCVWUYDWEW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436021
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436021
SCANS=3656
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216.1118621826172	3429.274658203125
309.6590576171875	3087.63916015625
403.75653076171875	3154.429931640625
419.2898864746094	14434.0546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436022
PEPMASS=398.289817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C17:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CCC(O)=O)CCCCCCCCC=CCCCCCC
INCHI=InChI=1S/C22H39NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-20(24)23-19(22(27)28)17-18-21(25)26/h7-8,19H,2-6,9-18H2,1H3,(H,23,24)(H,25,26)(H,27,28)
INCHIAUX=IBNIXGPNANKLKC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436022
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436022
SCANS=3671
55.05203628540039	4217.68603515625
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182.78805541992188	2652.58447265625
283.8153991699219	2698.74072265625
386.11444091796875	2779.021728515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436023
PEPMASS=326.268717
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C17:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCC(O)=O)CCCCCCCCC=CCCCCCC
INCHI=InChI=1S/C19H35NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18(21)20-17-19(22)23/h7-8H,2-6,9-17H2,1H3,(H,20,21)(H,22,23)
INCHIAUX=OHORXCIDDZPQMC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436023
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436023
SCANS=3704
51.02327346801758	5144.0654296875
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238.76588439941406	4855.88134765625
251.23756408691406	11819.3564453125
280.2635192871094	7592.3544921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436024
PEPMASS=382.331183
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
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INCHIAUX=JREORCHWQWMRTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436024
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436024
SCANS=3768
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358.5734558105469	1818.276123046875
377.4539794921875	1655.3658447265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436025
PEPMASS=364.322357
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C17:1 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC(C)C)C(O)=O)CCCCCCCCC=CCCCCCC
INCHI=InChI=1S/C23H43NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(25)24-21(23(26)27)19-20(2)3/h9-10,20-21H,4-8,11-19H2,1-3H3,(H,24,25)(H,26,27)
INCHIAUX=JREORCHWQWMRTI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436025
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436025
SCANS=3530
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110.8245849609375	17120.453125
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135.1173095703125	15042.033203125
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169.9874267578125	15596.41015625
175.61090087890625	13512.8046875
184.88392639160156	16348.4169921875
189.79635620117188	13140.892578125
256.9283142089844	13434.7197265625
280.1998291015625	13470.6015625
311.5039367675781	16053.33203125
313.7081604003906	11796.3115234375
321.7046813964844	14632.537109375
346.31109619140625	15170.2548828125
364.3217468261719	39153.07421875
370.825439453125	13226.4658203125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436026
PEPMASS=397.342255
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C17:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCCN)C(O)=O)CCCCCCCCC=CCCCCCC
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INCHIAUX=OXZGTNCUPZNMIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436026
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436026
SCANS=3574
51.26856231689453	7814.16650390625
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129.10203552246094	338343.3125
130.08612060546875	2653747.25
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144.08045959472656	40845.34765625
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183.2804412841797	9779.083984375
186.0653839111328	10142.123046875
198.5680694580078	9467.9716796875
202.5800323486328	9503.9638671875
250.7142791748047	12267.03515625
305.58099365234375	12099.2001953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436027
PEPMASS=419.32401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C17:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCCN)C(O)=O)CCCCCCCCC=CCCCCCC
INCHI=InChI=1S/C23H44N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22(26)25-21(23(27)28)18-16-17-20-24/h7-8,21H,2-6,9-20,24H2,1H3,(H,25,26)(H,27,28)
INCHIAUX=OXZGTNCUPZNMIK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436027
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436027
SCANS=3575
59.988304138183594	1629.5167236328125
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70.06529235839844	5308.638671875
95.06031036376953	3980.574462890625
107.06041717529297	7369.8544921875
108.06317138671875	1931.847900390625
122.07099914550781	6295.84765625
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165.33535766601562	1990.234130859375
174.03929138183594	2056.881591796875
276.2696838378906	4062.79736328125
374.3026123046875	70380.96875
397.1553955078125	2050.433349609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436028
PEPMASS=383.326619
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C17:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCCC=CCCCCCC
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INCHIAUX=QHBKQQPQGSIJEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436028
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436028
SCANS=3568
55.05470275878906	103980.8359375
57.03376770019531	6446.49267578125
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111.08067321777344	13784.224609375
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116.07050323486328	2478521.5
121.10123443603516	84081.1953125
123.11641693115234	13376.7470703125
133.09693908691406	156095.390625
135.11643981933594	50930.41015625
139.1110382080078	6900.03515625
145.51715087890625	6743.5791015625
149.1329345703125	24742.4921875
154.30946350097656	7913.97998046875
160.08424377441406	6471.00537109375
160.61276245117188	7026.69580078125
173.73794555664062	7642.78515625
186.01934814453125	6613.4755859375
195.2528076171875	6162.4736328125
205.5298614501953	6940.8408203125
223.99099731445312	6669.03955078125
251.23655700683594	7176.673828125
366.3038330078125	11131.9970703125
392.76068115234375	6686.158203125
406.7380676269531	6950.74267578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436029
PEPMASS=405.308258
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C17:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCCC=CCCCCCC
INCHI=InChI=1S/C22H42N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-21(25)24-20(22(26)27)17-16-19-23/h7-8,20H,2-6,9-19,23H2,1H3,(H,24,25)(H,26,27)
INCHIAUX=QHBKQQPQGSIJEA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436029
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436029
SCANS=3563
52.0814094543457	2496.572021484375
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138.0523681640625	20239.072265625
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360.28680419921875	102513.5078125
388.28240966796875	2673.326904296875
388.7855529785156	2755.541259765625
405.308349609375	5767.48828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436030
PEPMASS=356.279378
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C17:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CO)CCCCCCCCC=CCCCCCC
INCHI=InChI=1S/C20H37NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)21-18(17-22)20(24)25/h7-8,18,22H,2-6,9-17H2,1H3,(H,21,23)(H,24,25)
INCHIAUX=YTZQNFLVVVODCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436030
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436030
SCANS=3675
52.11375427246094	3997.904052734375
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53.16011428833008	5400.998046875
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55.018287658691406	4094.8994140625
55.054683685302734	485087.8125
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111.08039855957031	31168.73046875
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123.11656188964844	43894.0859375
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139.112060546875	9898.1064453125
145.08392333984375	4783.09765625
149.13238525390625	61947.5390625
151.14833068847656	11220.2265625
163.14779663085938	12162.4814453125
171.0381622314453	4921.04296875
191.1790771484375	5711.93359375
235.52590942382812	9751.1513671875
292.2632751464844	36696.609375
338.268310546875	13219.0732421875
370.29766845703125	5133.72607421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436031
PEPMASS=370.295095
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C17:1 [M+H]+
PI=Dorrestein
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INCHIAUX=XCRWJOQYSLPJHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436031
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436031
SCANS=3679
50.19969940185547	52838.84765625
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278.2467956542969	83826.4375
306.279052734375	403631.25
352.28521728515625	317178.15625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436032
PEPMASS=352.284246
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C17:1 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C(O)C)CCCCCCCCC=CCCCCCC
INCHI=InChI=1S/C21H39NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(24)22-20(18(2)23)21(25)26/h8-9,18,20,23H,3-7,10-17H2,1-2H3,(H,22,24)(H,25,26)
INCHIAUX=XCRWJOQYSLPJHL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436032
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436032
SCANS=3681
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436033
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436034
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END IONS

BEGIN IONS
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PUBMED=N/A
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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111.05493927001953	611818.6875
111.11627197265625	130907.625
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139.049560546875	358309.96875
149.13311767578125	104738.953125
156.0765380859375	57880904.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436038
PEPMASS=400.287641
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=RUROSNKYLKTNCC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436038
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436038
SCANS=3746
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284.2290954589844	1790.9512939453125
309.5807189941406	1621.4056396484375
366.10888671875	1709.76513671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436039
PEPMASS=432.310393
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C17:1 [M+H]+
PI=Dorrestein
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INCHIAUX=UFQDKHKXUJVXNX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436039
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436039
SCANS=3703
51.023345947265625	8071.021484375
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123.11649322509766	20170.615234375
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149.13209533691406	34770.28125
162.65695190429688	7846.5341796875
165.05450439453125	3372100.75
182.08091735839844	430532.03125
359.9024353027344	8888.0
386.091796875	8256.103515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436040
PEPMASS=368.315341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=SJGMAWBWZSCFCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436040
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436040
SCANS=3723
52.060569763183594	1759.759765625
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149.13214111328125	2409.835205078125
205.2771759033203	2822.736572265625
368.42535400390625	5608.83251953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436042
PEPMASS=386.305528
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=dopamine-C17:1 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=CC(O)=C(O)C=C1)CCCCCCCCC=CCCCCCC
INCHI=InChI=1S/C25H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-25(29)26-20-19-22-17-18-23(27)24(28)21-22/h7-8,17-18,21,27-28H,2-6,9-16,19-20H2,1H3,(H,26,29)
INCHIAUX=QIRVDQIFXJXWHZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436042
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436042
SCANS=3604
50.94678497314453	1681.344482421875
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337.8471374511719	2207.61767578125
386.28564453125	2363.686767578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436043
PEPMASS=411.336611
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C17:1 [M+H]+
PI=Dorrestein
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INCHI=InChI=1S/C27H42N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-27(30)28-22-21-24-23-29-26-19-17-16-18-25(24)26/h7-8,16-19,23,29H,2-6,9-15,20-22H2,1H3,(H,28,30)
INCHIAUX=YVCSXBHQOCRZAW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436043
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436043
SCANS=3790
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303.0728759765625	1978.6070556640625
394.3099060058594	5117.1884765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436044
PEPMASS=354.299962
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C17:1 [M+H]+
PI=Dorrestein
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SMILES=O=C(NCCCC(O)=O)CCCCCCCCC=CCCCCCC
INCHI=InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(23)22-19-16-18-21(24)25/h7-8H,2-6,9-19H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=CIILSPSJHHOMDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436044
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436044
SCANS=3715
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436045
PEPMASS=376.281746
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C4_54_C17_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C17:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCCC=CCCCCCC
INCHI=InChI=1S/C21H39NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20(23)22-19-16-18-21(24)25/h7-8H,2-6,9-19H2,1H3,(H,22,23)(H,24,25)
INCHIAUX=CIILSPSJHHOMDD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436045
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436045
SCANS=3720
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436046
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436052
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436053
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PUBMED=N/A
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END IONS

BEGIN IONS
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INCHIAUX=CHQZBIVWDKADIA-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436055
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END IONS

BEGIN IONS
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436056
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439.3607482910156	41601.4765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436057
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436058
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278.392333984375	18518.76171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436059
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436059
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SCANS=3745
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462.33135986328125	2912.681396484375
462.4059753417969	3151.00634765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436060
PEPMASS=411.321533
CHARGE=1
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INCHIAUX=ZHVSXWCIYWYBQP-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436060
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436060
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276.8323059082031	12632.7041015625
327.7481689453125	12704.0029296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436061
PEPMASS=433.303376
CHARGE=1
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INCHIAUX=ZHVSXWCIYWYBQP-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436061
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436061
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433.9519958496094	2483.70458984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436062
PEPMASS=340.284529
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=HPFXACZRFJDURI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436062
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436062
SCANS=3793
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306.0622863769531	2310.551513671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436063
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INCHIAUX=CPJWVOVACMBKAH-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436063
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436063
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436064
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436065
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INCHIAUX=JJUHWJQHBPFMJW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436065
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436066
PEPMASS=433.339892
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INCHIAUX=JJUHWJQHBPFMJW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436066
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436066
SCANS=3681
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395.57080078125	2042.590576171875
396.7787780761719	1740.916015625
433.3414001464844	2496.8515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436067
PEPMASS=414.303497
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=ATFITIQQSWCPIQ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436067
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436067
SCANS=3828
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436068
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INCHIAUX=TUILUNYVOJGATE-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436068
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436068
SCANS=3661
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304.2980041503906	30279.013671875
380.31365966796875	58530.98046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436069
PEPMASS=419.323853
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C5_54_C18_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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INCHIAUX=TUILUNYVOJGATE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436069
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436069
SCANS=3675
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184.6772003173828	1606.2255859375
374.30279541015625	35654.65234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436070
PEPMASS=430.330877
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C5_54_C18_1.mzML
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INCHIAUX=UWKNPULCJWBBDD-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436070
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436070
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166.086181640625	34458.31640625
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436071
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C5_54_C18_1.mzML
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INCHIAUX=MBDKGXAMSZIDKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436071
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436071
SCANS=3769
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347.3495178222656	2488.977783203125
352.2818908691406	7614.5576171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436072
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=NEMXEZCVUJCXDQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436072
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436072
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436073
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436074
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436075
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INCHIAUX=LRQPUGFHAACUMH-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436075
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436076
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INCHIAUX=PCWBOIFPMNXRRD-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436076
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436076
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436077
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END IONS

BEGIN IONS
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332.95294189453125	8245.1162109375
355.8457946777344	9478.4833984375
368.4226989746094	26676.01171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436079
PEPMASS=390.297506
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436079
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436080
PEPMASS=735.624542
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PUBMED=N/A
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753.300048828125	3268.15673828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436081
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PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436081
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436081
SCANS=3604
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318.3111267089844	16694.77734375
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353.3520202636719	25656.802734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436082
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CHARGE=1
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INCHIAUX=GRJSHJNMKYVKQI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436082
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436082
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436083
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436086
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436097
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436098
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436099
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436100
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436101
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436102
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436105
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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370.6368408203125	2729.969970703125
390.0899963378906	2679.574951171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436109
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436110
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436110
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436111
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436112
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436113
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COLLISION_ENERGY=45.0
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436115
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436116
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436117
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436127
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436128
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436133
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436134
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436137
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436138
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436140
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436142
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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366.54510498046875	9865.6845703125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436151
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436152
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436153
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SPECTRUMID=CCMSLIB00011436153
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372.2973327636719	362522.90625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436154
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COLLISION_ENERGY=45.0
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INCHIAUX=TXMIJWUPDLKNHS-UHFFFAOYSA-N
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436155
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436156
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436158
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436159
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436168
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436170
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SPECTRUMID=CCMSLIB00011436170
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436171
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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310.3990783691406	2105.138427734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436174
PEPMASS=454.363561
CHARGE=1
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436174
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436174
SCANS=3759
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363.87042236328125	9353.5791015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436175
PEPMASS=425.337098
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436175
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436175
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436176
PEPMASS=354.300161
CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=ZLBVMQLXLQVTMU-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436176
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436176
SCANS=3795
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436177
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=ISQFYQDJAPZXQJ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436177
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436177
SCANS=3621
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458.046875	47735.28125
END IONS

BEGIN IONS
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INCHIAUX=ZIFJMCYJVYMDJU-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436178
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436178
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END IONS

BEGIN IONS
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INCHIAUX=ZIFJMCYJVYMDJU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436179
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436179
SCANS=3688
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350.1470947265625	1757.70068359375
402.3339538574219	140143.828125
447.3569030761719	1966.772705078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436180
PEPMASS=428.319
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COLLISION_ENERGY=45.0
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INCHIAUX=ZRXUFVFLEMTPJL-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436180
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436180
SCANS=3828
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261.0282287597656	1854.8475341796875
380.313720703125	2727.08740234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436181
PEPMASS=384.31068
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=HQWSBRLYGGAHPT-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436181
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436181
SCANS=3771
51.8022575378418	1664.5806884765625
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294.24127197265625	2216.569580078125
320.29473876953125	8570.037109375
366.3005065917969	3181.991943359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436182
PEPMASS=398.326257
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C8_54_C19_1.mzML
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INCHIAUX=ZXBDAPPBRLFCSW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436182
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436182
SCANS=3777
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347.0933532714844	4472.32763671875
380.31658935546875	19333.90625
402.0111389160156	6068.26708984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436183
PEPMASS=483.357671
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C8_54_C19_1.mzML
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INCHIAUX=QXYTXPVMACNKAV-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436183
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436183
SCANS=3817
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259.0790100097656	2388.355712890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436184
PEPMASS=460.341511
CHARGE=1
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436184
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436184
SCANS=3783
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436185
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436185
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436185
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436186
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COLLISION_ENERGY=45.0
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436186
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436186
SCANS=3866
52.75068664550781	1521.5556640625
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215.70361328125	1896.0941162109375
264.159912109375	1885.2581787109375
298.6654357910156	1854.71923828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436188
PEPMASS=414.336445
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C8_54_C19_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=dopamine-C19:1 [M-H2O+H]+
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INCHIAUX=UELWWLUYGVYVHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436188
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436188
SCANS=3718
51.02340316772461	2093.727294921875
53.00263595581055	2878.298828125
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55.018310546875	3779.599609375
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309.5657958984375	2216.744384765625
402.1522216796875	2214.987060546875
414.4041442871094	3616.168212890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436189
PEPMASS=454.328853
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C8_54_C19_1.mzML
SEQ=*..*
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INCHIAUX=UELWWLUYGVYVHR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436189
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436189
SCANS=3725
51.62550735473633	1311.84375
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175.11900329589844	5962.3759765625
201.68521118164062	1846.75390625
395.3354797363281	3046.17919921875
416.2043151855469	1859.1146240234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436190
PEPMASS=439.36808
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C8_54_C19_1.mzML
SEQ=*..*
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PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=INYIFFCJZYFSIZ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436190
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436190
SCANS=3896
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422.3398132324219	9222.9443359375
444.7956237792969	2490.161376953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436191
PEPMASS=461.349593
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C8_54_C19_1.mzML
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INCHIAUX=INYIFFCJZYFSIZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436191
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436191
SCANS=3895
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240.7540740966797	1998.8043212890625
316.24774169921875	2251.943359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436192
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INCHIAUX=XSDYVQWGBAGSNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436192
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436192
SCANS=3806
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192.01478576660156	3842.622802734375
337.409423828125	4199.73486328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436193
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CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C8_54_C19_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C19:1 [M+Na]+
PI=Dorrestein
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SMILES=O=C(NCCCC(O)=O)CCCCCCCCC=CCCCCCCCC
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INCHIAUX=XSDYVQWGBAGSNE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436193
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436193
SCANS=3811
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334.77105712890625	2127.839111328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436194
PEPMASS=763.654833
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436196
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END IONS

BEGIN IONS
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416.3807678222656	3125.37646484375
END IONS

BEGIN IONS
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INCHIAUX=CKKLHTJWSMNICQ-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436198
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END IONS

BEGIN IONS
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436199
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436200
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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237.7860870361328	2078.887939453125
269.739990234375	1856.3416748046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436207
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SCANS=3552
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315.08392333984375	2734.9091796875
316.0929870605469	1823.44970703125
399.6642150878906	1824.5869140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436208
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PUBMED=N/A
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400.27862548828125	2023.745849609375
445.3017883300781	3058.025146484375
461.2529296875	1896.634521484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436209
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441.1088562011719	2238.583251953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436210
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INCHIAUX=DUOZYLOWPORZKG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436210
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436210
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317.908203125	1641.919189453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436211
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INCHIAUX=MDCSNOPUFZKVBW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436211
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436212
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436213
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436214
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436215
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INCHIAUX=NEWUWEYRHNLCMW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436215
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436216
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CHARGE=1
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INCHIAUX=NEWUWEYRHNLCMW-UHFFFAOYSA-N
PUBMED=N/A
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USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436216
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436217
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PUBMED=N/A
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USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436217
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436218
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436220
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436223
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436224
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436226
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436228
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SPECTRUMID=CCMSLIB00011436228
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436228
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436229
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436230
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436231
PEPMASS=775.656552
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INCHIAUX=HNDKNPIMNIUDCY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436231
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SCANS=3445
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436232
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INCHIAUX=JBTWNGBBOJRMCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436232
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436232
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436233
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436235
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436238
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436239
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436240
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INCHIAUX=ZIKJAFRJHQXWTO-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436240
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436240
SCANS=3335
58.651954650878906	1623.870361328125
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266.2112731933594	2037.0018310546875
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365.6665954589844	2190.52880859375
376.5810546875	1940.1826171875
402.3087463378906	6830.79248046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436241
PEPMASS=424.378117
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=CFOUSJFQICCNRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436241
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436241
SCANS=3898
55.05470657348633	5150.65673828125
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132.10179138183594	35002.0703125
135.11634826660156	2490.970947265625
152.89979553222656	1608.7435302734375
161.59188842773438	1737.9989013671875
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184.8605499267578	1822.21337890625
225.02772521972656	1700.3873291015625
237.60887145996094	1673.3582763671875
357.0758056640625	1841.73779296875
388.38446044921875	1843.8636474609375
394.5185241699219	2169.0390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436242
PEPMASS=453.384686
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C20:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C30H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h9-10,19-22,26,32H,2-8,11-18,23-25H2,1H3,(H,31,33)
INCHIAUX=TXKNTRRKOMARMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436242
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436242
SCANS=3949
51.54913330078125	1804.0579833984375
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95.08531951904297	16808.830078125
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107.08562469482422	5874.88916015625
109.10113525390625	8592.818359375
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115.05433654785156	6213.7412109375
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121.10078430175781	7019.2744140625
130.0649871826172	15690.3916015625
132.08071899414062	26810.34765625
143.0727996826172	25361.69921875
144.08067321777344	2887205.75
145.06451416015625	6517.76171875
155.06007385253906	3633.296630859375
158.059814453125	6130.64794921875
158.09642028808594	4089.71337890625
159.09068298339844	2722.240478515625
161.1071014404297	3719.184814453125
170.0969696044922	2848.578369140625
172.07550048828125	11527.9296875
277.4466857910156	2520.232421875
331.60888671875	2073.6962890625
336.3262939453125	5020.515625
376.9398193359375	3698.201904296875
376.988037109375	3555.62451171875
436.3546447753906	8351.779296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436243
PEPMASS=475.365226
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C20:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C30H48N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h9-10,19-22,26,32H,2-8,11-18,23-25H2,1H3,(H,31,33)
INCHIAUX=TXKNTRRKOMARMX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436243
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436243
SCANS=3935
50.729339599609375	1307.05517578125
53.59843444824219	1489.6961669921875
54.477989196777344	1678.80126953125
55.676429748535156	1511.12451171875
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103.63890075683594	1816.5343017578125
104.71932220458984	1775.2642822265625
134.39291381835938	1709.4620361328125
136.8885498046875	1993.3861083984375
144.9561309814453	1689.6212158203125
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160.40199279785156	1876.1590576171875
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183.44369506835938	1708.361328125
205.21693420410156	1874.8255615234375
264.8089294433594	1838.9822998046875
285.3809814453125	1892.2073974609375
414.117919921875	1961.9945068359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436244
PEPMASS=380.388588
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C20:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCCC)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C25H49NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(27)26-24-22-6-4-2/h12-13H,3-11,14-24H2,1-2H3,(H,26,27)
INCHIAUX=OLSJDMXJSHWAGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436244
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436244
SCANS=4042
53.0026969909668	23057.166015625
53.99791717529297	2192.061767578125
55.01841354370117	14036.806640625
55.05470657348633	83522.125
57.033973693847656	2401.9150390625
57.070335388183594	165245.53125
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60.04473114013672	2364.028076171875
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86.0965805053711	11672.951171875
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88.11210632324219	494665.0
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111.11688232421875	15340.7763671875
112.78533172607422	1835.17529296875
114.09142303466797	17754.783203125
121.10122680664062	16250.587890625
123.11712646484375	4426.33642578125
125.09595489501953	8655.15625
130.12265014648438	2952.9453125
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139.11184692382812	3970.01953125
142.12278747558594	25908.263671875
149.13238525390625	6098.041015625
156.13832092285156	66277.1953125
158.15359497070312	5771.7041015625
170.15380859375	43846.4375
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184.169677734375	30293.044921875
198.1849365234375	12832.951171875
212.20138549804688	9116.576171875
226.2166748046875	4560.03759765625
240.2325897216797	3629.595947265625
282.2798156738281	2409.40087890625
310.30877685546875	5541.0498046875
338.37908935546875	4000.715087890625
380.3888244628906	11090.2861328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436245
PEPMASS=759.769953
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C20:1 [2M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCCC)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C25H49NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25(27)26-24-22-6-4-2/h12-13H,3-11,14-24H2,1-2H3,(H,26,27)
INCHIAUX=OLSJDMXJSHWAGQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436245
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436245
SCANS=4047
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282.28094482421875	5362.18115234375
293.444580078125	2556.520263671875
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324.3272705078125	3398.490234375
349.54595947265625	2970.065673828125
365.49798583984375	2581.746826171875
380.3879699707031	38240.87109375
524.69140625	2634.30078125
695.833251953125	3238.056884765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436246
PEPMASS=382.331508
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
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PI=Dorrestein
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INCHI=InChI=1S/C23H43NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(25)24-21(2)23(26)27/h10-11,21H,3-9,12-20H2,1-2H3,(H,24,25)(H,26,27)
INCHIAUX=CYAPZCVPBMQQNQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436246
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436246
SCANS=3846
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279.755615234375	1564.5462646484375
311.9721984863281	1663.772705078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436247
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436247
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436247
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467.3937072753906	173810.421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436248
PEPMASS=425.337243
CHARGE=1
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436248
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436248
SCANS=3811
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426.465576171875	1930.903564453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436249
PEPMASS=468.379509
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436249
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436249
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436250
PEPMASS=439.352834
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=XIMBHGPKJTYMGN-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436250
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436250
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436251
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
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PI=Dorrestein
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INCHIAUX=YIOZXUYEIZTGMV-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436251
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END IONS

BEGIN IONS
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INCHIAUX=FPKDDCWNCNYRRR-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436252
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436252
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436253
PEPMASS=470.336517
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
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INCHIAUX=FPKDDCWNCNYRRR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436253
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436253
SCANS=3659
60.7722282409668	1434.1231689453125
65.52104187011719	1689.815673828125
70.06539154052734	5731.23583984375
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103.92627716064453	1923.1273193359375
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132.0531463623047	27088.9140625
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134.29103088378906	1931.9873046875
160.0482635498047	21533.693359375
178.0586700439453	117003.546875
180.72142028808594	1686.8970947265625
214.3632354736328	2052.078369140625
238.0292510986328	2179.196044921875
283.923095703125	1754.1727294921875
362.3558349609375	1902.6124267578125
484.40252685546875	1903.078857421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436254
PEPMASS=439.389105
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C20:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCCN)C(O)=O)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C26H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)28-24(26(30)31)21-19-20-23-27/h9-10,24H,2-8,11-23,27H2,1H3,(H,28,29)(H,30,31)
INCHIAUX=OVDFTOKIGZPFJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436254
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436254
SCANS=3740
55.054683685302734	228266.328125
56.049922943115234	502087.25
57.0703239440918	114285.1015625
67.05452728271484	265393.21875
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70.06510925292969	9999.72265625
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72.0809326171875	11595.8017578125
73.65493774414062	9222.9658203125
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84.080810546875	30415050.0
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101.10680389404297	60033.05859375
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111.09191131591797	19346.912109375
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129.10202026367188	490604.65625
130.08612060546875	3952833.5
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144.08074951171875	64121.79296875
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149.13246154785156	28557.765625
301.5016784667969	9311.029296875
353.80877685546875	9922.7265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436255
PEPMASS=461.370847
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Lys-C20:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCCN)C(O)=O)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C26H50N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25(29)28-24(26(30)31)21-19-20-23-27/h9-10,24H,2-8,11-23,27H2,1H3,(H,28,29)(H,30,31)
INCHIAUX=OVDFTOKIGZPFJF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436255
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436255
SCANS=3743
51.08356857299805	1522.32568359375
67.05459594726562	1523.222412109375
69.070556640625	1534.3428955078125
77.36580657958984	1509.445556640625
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105.90328216552734	1535.589111328125
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119.08570861816406	2169.483154296875
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130.97671508789062	1630.167236328125
134.5130615234375	1764.480712890625
151.31065368652344	1706.6163330078125
167.15951538085938	1781.8192138671875
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290.9146728515625	2174.852783203125
361.739990234375	2123.9326171875
390.34661865234375	2172.762451171875
413.5174255371094	2269.15576171875
416.3495788574219	59602.734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436256
PEPMASS=442.334727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C20:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCSC)C(O)=O)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C25H47NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(27)26-23(25(28)29)21-22-30-2/h10-11,23H,3-9,12-22H2,1-2H3,(H,26,27)(H,28,29)
INCHIAUX=SWLKOMNFGRAZMU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436256
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436256
SCANS=3869
55.054691314697266	5958.57470703125
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57.30989074707031	1503.211181640625
61.0080451965332	2087.824951171875
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79.05425262451172	2427.740234375
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102.05484008789062	19070.90625
104.05279541015625	110956.515625
104.94025421142578	1646.062255859375
109.10113525390625	4390.2392578125
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121.10144805908203	2587.358154296875
133.03167724609375	84467.2734375
150.05838012695312	40127.52734375
234.7760772705078	1718.821533203125
320.29901123046875	2353.82373046875
344.59515380859375	1877.970458984375
348.326416015625	2643.139404296875
350.65966796875	2147.509521484375
394.3316955566406	2996.12158203125
399.2474365234375	1766.50390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436257
PEPMASS=425.373595
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C20:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C25H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(28)27-23(25(29)30)20-19-22-26/h9-10,23H,2-8,11-22,26H2,1H3,(H,27,28)(H,29,30)
INCHIAUX=YERAVRZDZAAFSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436257
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436257
SCANS=3739
55.05470275878906	232524.59375
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81.0699691772461	318197.53125
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115.08650970458984	2670754.75
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135.1162567138672	72153.1171875
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144.08041381835938	15211.638671875
149.1324005126953	30553.892578125
170.8518524169922	12713.0791015625
193.1956787109375	13379.427734375
253.7227020263672	11048.689453125
308.5333251953125	12397.6005859375
332.3299865722656	14548.326171875
334.34765625	20474.6171875
408.34429931640625	17094.806640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436258
PEPMASS=447.355056
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C20:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C25H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-21-24(28)27-23(25(29)30)20-19-22-26/h9-10,23H,2-8,11-22,26H2,1H3,(H,27,28)(H,29,30)
INCHIAUX=YERAVRZDZAAFSG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436258
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436258
SCANS=3742
52.34431457519531	1307.4091796875
56.027976989746094	1403.8729248046875
63.33141326904297	1469.44580078125
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138.0523681640625	10213.4140625
162.5403289794922	1680.8614501953125
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225.04360961914062	3011.174072265625
235.79881286621094	1712.906982421875
402.3344421386719	40100.37890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436259
PEPMASS=412.342006
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C20:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C(O)C)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C24H45NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22(27)25-23(21(2)26)24(28)29/h10-11,21,23,26H,3-9,12-20H2,1-2H3,(H,25,27)(H,28,29)
INCHIAUX=UPKMWGMWEVLFPN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436259
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436259
SCANS=3827
55.0546760559082	54160.12890625
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163.14793395996094	4319.34619140625
311.28570556640625	3096.226806640625
348.3270263671875	12748.060546875
394.3287658691406	5493.513671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436260
PEPMASS=497.373425
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C20:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C31H48N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(34)33-29(31(35)36)24-26-25-32-28-22-20-19-21-27(26)28/h9-10,19-22,25,29,32H,2-8,11-18,23-24H2,1H3,(H,33,34)(H,35,36)
INCHIAUX=FLDHPYDJRXQOHA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436260
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436260
SCANS=3857
54.82559585571289	1648.4556884765625
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353.67144775390625	1856.58935546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436261
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436262
PEPMASS=410.362704
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436262
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253.5928192138672	1841.2244873046875
325.0885009765625	2322.1015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436263
PEPMASS=430.328869
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436263
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436263
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436265
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INCHIAUX=KDKFMUNJWWDUGI-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436265
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436265
SCANS=3854
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265.649658203125	4852.03369140625
360.3443908691406	2050.936767578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436266
PEPMASS=404.363329
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C10_54_C20_1.mzML
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INCHIAUX=NPLWPHSMDZJRLD-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436266
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436266
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436267
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INCHIAUX=NPLWPHSMDZJRLD-UHFFFAOYSA-N
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USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436267
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426.3974304199219	1687.3206787109375
END IONS

BEGIN IONS
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INCHIAUX=ULUHPFHHONAPIG-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436268
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436268
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
TITLE=CCMSLIB00011436295
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436300
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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203.17970275878906	15257.408203125
220.13323974609375	5704.26416015625
245.22637939453125	5654.4404296875
269.224609375	5043.17822265625
287.2375793457031	2551.8095703125
367.3526611328125	2406.725830078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436317
PEPMASS=464.312799
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C12_54_C20_3.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=dopamine-C20:3 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=CYGBGFOMNYTSCV-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436317
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436317
SCANS=3564
55.05475616455078	2034.7584228515625
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214.04421997070312	2523.992919921875
214.0833740234375	2860.416748046875
334.13775634765625	3481.911865234375
446.2657775878906	3604.735107421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436318
PEPMASS=449.352502
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C12_54_C20_3.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C20:3 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCC=CCC=CCC=CCCCCC
INCHI=InChI=1S/C30H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h6-7,9-10,12-13,19-22,26,32H,2-5,8,11,14-18,23-25H2,1H3,(H,31,33)
INCHIAUX=IYZHIXZORWIFHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436318
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436318
SCANS=3692
52.32090759277344	1972.946533203125
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155.05987548828125	6398.35986328125
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198.09129333496094	6693.3125
208.1116485595703	6512.72998046875
231.53726196289062	2353.927978515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436319
PEPMASS=471.333863
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C12_54_C20_3.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C20:3 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCC=CCC=CCC=CCCCCC
INCHI=InChI=1S/C30H44N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-23-30(33)31-25-24-27-26-32-29-22-20-19-21-28(27)29/h6-7,9-10,12-13,19-22,26,32H,2-5,8,11,14-18,23-25H2,1H3,(H,31,33)
INCHIAUX=IYZHIXZORWIFHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436319
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436319
SCANS=3696
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257.4775695800781	1696.285888671875
337.5283508300781	1950.3743896484375
458.5083923339844	2022.542236328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436320
PEPMASS=392.315805
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C12_54_C20_3.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C20:3 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCC=CCC=CCC=CCCCCC
INCHI=InChI=1S/C24H41NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)25-22-19-21-24(27)28/h6-7,9-10,12-13H,2-5,8,11,14-22H2,1H3,(H,25,26)(H,27,28)
INCHIAUX=OFDGGTFIZNTEHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436320
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436320
SCANS=3628
53.00260925292969	18731.0546875
53.039093017578125	26408.828125
55.01824188232422	26129.00390625
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201.16290283203125	38439.5703125
205.1953125	28471.068359375
327.7469787597656	20698.7890625
363.3988037109375	19520.78515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436321
PEPMASS=414.297484
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C12_54_C20_3.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C20:3 [M+Na]+
PI=Dorrestein
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INCHIAUX=OFDGGTFIZNTEHP-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436321
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436321
SCANS=3636
54.693458557128906	1185.4918212890625
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145.06459045410156	1968.04541015625
166.19590759277344	1590.65625
174.34320068359375	1748.6536865234375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436322
PEPMASS=400.331914
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_C12_54_C20_3.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C20:3 [M+H]+
PI=Dorrestein
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SMILES=O=C(NCCC1=NC=CN1)CCCCCCC=CCC=CCC=CCCCCC
INCHI=InChI=1S/C25H41N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(29)28-21-20-24-26-22-23-27-24/h6-7,9-10,12-13,22-23H,2-5,8,11,14-21H2,1H3,(H,26,27)(H,28,29)
INCHIAUX=VVVDUFJYNGALIQ-UHFFFAOYSA-N
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436324
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436346
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436347
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436348
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436350
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436352
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436353
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SPECTRUMID=CCMSLIB00011436353
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436354
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436355
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436356
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436357
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436365
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436366
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436368
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436369
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436370
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436379
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436380
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436381
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436382
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436387
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436388
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436389
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436390
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SPECTRUMID=CCMSLIB00011436390
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436393
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
TITLE=CCMSLIB00011436400
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436402
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436404
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436406
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436408
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436411
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436412
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440.2098693847656	2061.230712890625
469.4859924316406	1845.5445556640625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436413
PEPMASS=406.306684
CHARGE=1
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436413
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436414
PEPMASS=446.289936
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436414
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446.37921142578125	3181.372314453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436416
PEPMASS=372.325817
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D2_54_C20_5.mzML
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INCHIAUX=LIKDTDUDCHTXSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436416
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436416
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306.0325012207031	3784.9111328125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436417
PEPMASS=743.644293
CHARGE=1
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INCHIAUX=LIKDTDUDCHTXSZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436417
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436417
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436418
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COLLISION_ENERGY=45.0
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436418
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436418
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478.39727783203125	105416.4375
495.4263916015625	107871.2109375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436419
PEPMASS=502.388497
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=KSRKOXQCLHLMKR-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436419
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436419
SCANS=3860
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293.8036804199219	2013.7584228515625
407.2352600097656	1840.181884765625
457.7008972167969	2104.613525390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436420
PEPMASS=481.414885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C22:1 [M+H]+
PI=Dorrestein
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INCHIAUX=KRDPMGYHYIXIEY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436420
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436420
SCANS=4031
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344.2098388671875	2513.780517578125
364.3545227050781	5447.9384765625
376.9771728515625	3875.890869140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436421
PEPMASS=408.419652
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=amylamine-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCCC)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C27H53NO/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25-27(29)28-26-24-6-4-2/h12-13H,3-11,14-26H2,1-2H3,(H,28,29)
INCHIAUX=IZINYMNMMCHHLT-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436421
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436421
SCANS=4321
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366.4096984863281	4925.3212890625
408.3662414550781	3254.4443359375
408.4175109863281	10749.5947265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436422
PEPMASS=410.362401
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
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PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C25H47NO3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(27)26-23(2)25(28)29/h10-11,23H,3-9,12-22H2,1-2H3,(H,26,27)(H,28,29)
INCHIAUX=LTVITLXSYRWUCW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436422
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436422
SCANS=3902
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264.77947998046875	1876.2545166015625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436423
PEPMASS=453.368188
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
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INCHIAUX=JDCDKQBAJLNVAX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436423
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436423
SCANS=3861
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426.2051696777344	1899.3905029296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436424
PEPMASS=496.410398
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Citrulline-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CCCNC(N)=O)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C28H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(32)31-25(27(33)34)22-21-24-30-28(29)35/h9-10,25H,2-8,11-24H2,1H3,(H,31,32)(H,33,34)(H3,29,30,35)
INCHIAUX=VQVSOALBHPIPES-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436424
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436424
SCANS=4328
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312.10504150390625	2714.395751953125
321.3109130859375	2418.12109375
455.96832275390625	2842.6630859375
507.7536926269531	2402.4462890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436425
PEPMASS=467.383757
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=FALPWITVEUHCOF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436425
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436425
SCANS=3882
51.326698303222656	1657.4281005859375
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204.61819458007812	1993.7296142578125
213.32928466796875	1984.8310546875
217.97515869140625	1862.647216796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436426
PEPMASS=468.367766
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CCC(O)=O)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C27H49NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)28-24(27(32)33)22-23-26(30)31/h9-10,24H,2-8,11-23H2,1H3,(H,28,29)(H,30,31)(H,32,33)
INCHIAUX=XDHSZHYMYHORLM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436426
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436426
SCANS=3839
53.352046966552734	1378.6043701171875
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243.7572479248047	1738.8497314453125
349.9240417480469	2001.5001220703125
387.1561584472656	2039.72705078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436427
PEPMASS=396.346909
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Gly-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCC(O)=O)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C24H45NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23(26)25-22-24(27)28/h9-10H,2-8,11-22H2,1H3,(H,25,26)(H,27,28)
INCHIAUX=JMJWRYVVRMQVAK-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436427
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436427
SCANS=3890
50.38907241821289	1267.9578857421875
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222.88002014160156	2042.883056640625
245.77996826171875	1573.721435546875
405.6892395019531	1922.2547607421875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436428
PEPMASS=476.384126
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C28H49N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(32)31-25(28(33)34)24-26-29-22-23-30-26/h9-10,22-23,25H,2-8,11-21,24H2,1H3,(H,29,30)(H,31,32)(H,33,34)
INCHIAUX=NJQBXCLDLWFQQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436428
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436428
SCANS=3713
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156.1495819091797	64264.08203125
251.13844299316406	15404.16015625
378.3721008300781	464901.3125
392.38848876953125	194433.21875
476.4569091796875	1031211.8125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436429
PEPMASS=498.365823
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=His-C22:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC1=NC=CN1)C(O)=O)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C28H49N3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-27(32)31-25(28(33)34)24-26-29-22-23-30-26/h9-10,22-23,25H,2-8,11-21,24H2,1H3,(H,29,30)(H,31,32)(H,33,34)
INCHIAUX=NJQBXCLDLWFQQL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436429
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436429
SCANS=3715
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116.07051849365234	8609.8212890625
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391.3039245605469	1832.4608154296875
396.51837158203125	2163.94775390625
460.6499328613281	2076.708984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436430
PEPMASS=434.400419
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Leu-C22:1 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CC(C)C)C(O)=O)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C28H53NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)29-26(28(31)32)24-25(2)3/h11-12,25-26H,4-10,13-24H2,1-3H3,(H,29,30)(H,31,32)
INCHIAUX=KYAYRRLYWHGGHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436430
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436430
SCANS=3707
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133.21539306640625	3473.8779296875
221.75807189941406	4603.1103515625
229.14707946777344	3780.305908203125
258.4067687988281	4054.9423828125
434.3899230957031	6421.0322265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436431
PEPMASS=470.365786
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Met-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCSC)C(O)=O)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C27H51NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26(29)28-25(27(30)31)23-24-32-2/h10-11,25H,3-9,12-24H2,1-2H3,(H,28,29)(H,30,31)
INCHIAUX=WDZZJKDCPSKRRL-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436431
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436431
SCANS=3913
51.17318344116211	1659.3568115234375
55.05457305908203	5240.10107421875
56.04993438720703	44205.8671875
57.0701904296875	2339.1611328125
61.011016845703125	20468.439453125
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102.05502319335938	10740.3671875
102.1835708618164	1643.68603515625
104.05276489257812	64908.31640625
133.03158569335938	46258.97265625
150.05819702148438	22327.74609375
340.5851745605469	2289.4638671875
426.80999755859375	2098.666015625
484.83636474609375	2428.22021484375
488.366943359375	2363.638671875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436432
PEPMASS=453.404598
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCCN)C(O)=O)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C27H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-26(30)29-25(27(31)32)22-21-24-28/h9-10,25H,2-8,11-24,28H2,1H3,(H,29,30)(H,31,32)
INCHIAUX=ITHPHJVMARBWJQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436432
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436432
SCANS=3675
55.05461883544922	25299.728515625
55.52103042602539	1522.300048828125
57.070289611816406	19445.357421875
58.007999420166016	1694.77197265625
67.05458068847656	15850.142578125
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74.0238037109375	9905.974609375
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76.61762237548828	1997.4554443359375
79.05406951904297	2588.4912109375
81.06993103027344	23129.650390625
81.17194366455078	1802.3800048828125
83.08558654785156	32938.8359375
85.10128021240234	5371.45947265625
87.0916748046875	9755.9375
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93.06989288330078	3216.920654296875
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99.04383850097656	4678.86279296875
105.26219177246094	1866.97705078125
107.085205078125	4983.1669921875
109.10115814208984	10427.443359375
111.11659240722656	3482.38330078125
115.0864486694336	586156.4375
116.07044982910156	251600.25
116.0804443359375	2322.109375
121.1009521484375	6874.9140625
123.116455078125	3724.2470703125
133.09693908691406	18291.421875
135.11669921875	3694.777099609375
138.12762451171875	2370.348388671875
144.08078002929688	8730.3203125
222.9998321533203	2614.60498046875
283.8514709472656	2128.339111328125
436.37579345703125	3959.08984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436433
PEPMASS=486.393528
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Phe-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CC=CC=C1)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C31H51NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26-30(33)32-29(31(34)35)27-28-24-21-20-22-25-28/h9-10,20-22,24-25,29H,2-8,11-19,23,26-27H2,1H3,(H,32,33)(H,34,35)
INCHIAUX=CTZFHHRFDPLSGW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436433
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436433
SCANS=3940
51.71953201293945	1805.3511962890625
55.0546989440918	17841.244140625
57.070289611816406	9597.3466796875
58.423362731933594	1847.5054931640625
64.46849060058594	1929.0606689453125
67.0545425415039	20379.333984375
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71.08572387695312	4326.65771484375
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83.08563232421875	16606.03125
84.79896545410156	2097.6162109375
85.09295654296875	1853.375732421875
86.1763687133789	2274.927001953125
86.99188995361328	1891.5330810546875
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90.11089324951172	1950.959228515625
91.05426788330078	3889.178466796875
93.06977844238281	13442.7373046875
94.6744384765625	1783.1234130859375
95.08525848388672	19380.330078125
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103.05403900146484	38836.91796875
105.0700912475586	2195.98486328125
107.04869079589844	12730.2490234375
109.10128021240234	9155.8896484375
120.08064270019531	1349052.125
121.10108947753906	3712.882080078125
131.04893493652344	44398.2890625
149.059326171875	20102.91796875
166.0860595703125	99934.2890625
179.9361114501953	2108.0927734375
465.8230895996094	2058.830322265625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436434
PEPMASS=426.35756
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ser-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CO)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C25H47NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-24(28)26-23(22-27)25(29)30/h9-10,23,27H,2-8,11-22H2,1H3,(H,26,28)(H,29,30)
INCHIAUX=RGJCJICNOALRPG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436434
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436434
SCANS=3870
55.05461120605469	4672.818359375
57.07030487060547	3785.222900390625
60.04478454589844	72081.0
60.89120864868164	1544.806884765625
66.10411071777344	1553.319580078125
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106.04978942871094	67617.71875
109.1007308959961	3234.773681640625
206.34483337402344	1636.896728515625
213.88645935058594	2091.05419921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436435
PEPMASS=440.373018
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Thr-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C(O)C)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C26H49NO4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24(29)27-25(23(2)28)26(30)31/h10-11,23,25,28H,3-9,12-22H2,1-2H3,(H,27,29)(H,30,31)
INCHIAUX=GURRXNYZCKALII-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436435
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436435
SCANS=3877
53.62968063354492	2138.891357421875
55.05469512939453	32670.962890625
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57.07032012939453	24239.99609375
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69.07013702392578	59725.55859375
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71.08567810058594	12413.412109375
74.02391815185547	17655.009765625
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75.04429626464844	2704.597900390625
79.05423736572266	7415.3681640625
81.0699691772461	42311.68359375
83.08560180664062	41658.48828125
84.04438781738281	8931.7333984375
85.0284423828125	5800.005859375
85.06452178955078	1826.4052734375
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102.05484008789062	238577.453125
107.08505249023438	5819.4248046875
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111.11681365966797	4619.6650390625
120.06537628173828	470565.1875
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123.11681365966797	5101.42236328125
135.1165771484375	5372.17138671875
142.2056884765625	1885.5247802734375
149.1325225830078	2099.990234375
376.3544921875	5211.0205078125
422.361083984375	2348.83349609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436436
PEPMASS=525.404211
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C33H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25-32(36)35-31(33(37)38)26-28-27-34-30-24-22-21-23-29(28)30/h9-10,21-24,27,31,34H,2-8,11-20,25-26H2,1H3,(H,35,36)(H,37,38)
INCHIAUX=QWJQXTUGJVUTGI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436436
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436436
SCANS=3896
50.53559494018555	2162.76806640625
55.05463790893555	8461.9013671875
57.07023239135742	3739.287109375
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67.05448913574219	8292.41015625
69.0701675415039	14804.0087890625
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81.06997680664062	12037.1279296875
83.08560180664062	7596.60546875
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109.10088348388672	5169.68505859375
115.05391693115234	2707.833984375
117.05686950683594	3327.964111328125
118.06476593017578	27339.513671875
121.10103607177734	2535.54150390625
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144.08065795898438	61290.2578125
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148.0177001953125	2243.236572265625
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169.0756072998047	5545.359375
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188.07040405273438	505988.15625
205.09689331054688	2726.656982421875
264.714599609375	2223.252685546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436437
PEPMASS=438.393689
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C(C)C)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C27H51NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-25(29)28-26(24(2)3)27(30)31/h11-12,24,26H,4-10,13-23H2,1-3H3,(H,28,29)(H,30,31)
INCHIAUX=GLXCAMXHPLOEHB-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436437
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436437
SCANS=3934
55.052040100097656	3172.508544921875
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123.11711883544922	2386.515869140625
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150.6497344970703	1962.219970703125
212.9163360595703	1722.96044921875
253.94419860839844	1754.329345703125
401.8276062011719	2166.939208984375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436438
PEPMASS=424.378224
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C22:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C26H49NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-25(28)27-24-21-23-26(29)30/h9-10H,2-8,11-24H2,1H3,(H,27,28)(H,29,30)
INCHIAUX=CVELKJUXFCGPEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436438
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436438
SCANS=3916
50.20128631591797	1740.2861328125
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215.15892028808594	2377.877685546875
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247.18582153320312	2257.977783203125
280.8763732910156	1985.916015625
287.2051086425781	2133.4462890625
345.8787841796875	2426.9326171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436439
PEPMASS=446.359725
CHARGE=1
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INCHIAUX=CVELKJUXFCGPEM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436439
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436439
SCANS=3923
51.611412048339844	1226.6405029296875
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323.1328430175781	1623.7255859375
380.6366882324219	2135.294677734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436440
PEPMASS=432.39423
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
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INCHIAUX=KTYHLJHUSAKPMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436440
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436440
SCANS=3681
52.01852798461914	115066.5390625
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312.41558837890625	153050.578125
432.39093017578125	522344.65625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436441
PEPMASS=454.376199
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
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INCHIAUX=KTYHLJHUSAKPMM-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436441
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436441
SCANS=3682
55.27804946899414	1399.86083984375
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144.08030700683594	2862.543212890625
293.68853759765625	2055.499755859375
454.3762512207031	57966.84765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436442
PEPMASS=409.414843
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
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INCHIAUX=HBRPBCWRFJOGQE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436442
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436442
SCANS=3689
51.54766845703125	2393.146728515625
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350.3414611816406	11750.4208984375
392.3884582519531	236448.9375
397.1886901855469	3483.66455078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436443
PEPMASS=466.472875
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D3_54_C22_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=spermidine-C22:1 [M+H]+
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INCHIAUX=DVYOSSNJMJLEIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436443
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436443
SCANS=3566
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449.4458923339844	1131620.5
466.4723205566406	125836.3828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436444
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INCHIAUX=DVYOSSNJMJLEIU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436444
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436444
SCANS=3567
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436445
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INCHIAUX=BMSURFRLMUEYRW-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436445
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436445
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205.7418212890625	1981.427734375
386.5823669433594	2066.84716796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436447
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436448
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436448
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436448
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436449
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436454
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436455
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436456
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436458
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436463
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END IONS

BEGIN IONS
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373.56298828125	2316.716552734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436465
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436467
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436468
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CHARGE=1
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436468
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436468
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436469
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436469
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436469
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436477
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436478
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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417.27410888671875	2325.1806640625
450.4120788574219	3468.072509765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436505
PEPMASS=475.36779
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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INCHIAUX=GBJDOITVXUISHY-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436505
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436505
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370.01300048828125	2370.869384765625
409.5135192871094	2390.647216796875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436506
PEPMASS=497.349414
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436506
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436506
SCANS=3707
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287.3315124511719	2275.623046875
354.4742431640625	1919.5445556640625
460.34002685546875	1947.757080078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436507
PEPMASS=418.331332
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436507
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436507
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315.267822265625	23456.921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436508
PEPMASS=440.312957
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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SPECTRUMID=CCMSLIB00011436508
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436508
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303.7082214355469	1858.4530029296875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436509
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323.0995788574219	220744.828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436510
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COLLISION_ENERGY=45.0
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INCHIAUX=WTMJBNJIJGEUGX-UHFFFAOYSA-N
PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436511
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436512
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436515
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436515
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436515
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436516
PEPMASS=487.363442
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436516
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436516
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436517
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436518
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436519
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COLLISION_ENERGY=45.0
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PUBMED=N/A
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363.634033203125	2451.5126953125
444.3406677246094	7664.9853515625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436520
PEPMASS=426.337583
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436521
PEPMASS=459.357503
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INCHIAUX=WCTBMMVIODUUSB-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436521
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436521
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373.7315673828125	15524.337890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436522
PEPMASS=481.339675
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D7_54_C22_5.mzML
SEQ=*..*
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INCHIAUX=WCTBMMVIODUUSB-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436522
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END IONS

BEGIN IONS
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SEQ=*..*
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INCHIAUX=QJWDRLWOTPMYTQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436523
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436523
SCANS=3706
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278.9405212402344	2044.1724853515625
333.3163757324219	2002.21728515625
401.17010498046875	2019.51953125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436524
PEPMASS=517.341823
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D7_54_C22_5.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=IHGOKTMGFRASPC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436524
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436524
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436525
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436526
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436527
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436528
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436529
PEPMASS=445.305849
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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SPECTRUMID=CCMSLIB00011436529
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436530
PEPMASS=488.347553
CHARGE=1
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FRAGMENTATION_METHOD=N/A
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SPECTRUMID=CCMSLIB00011436530
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436531
PEPMASS=510.329929
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436532
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436533
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PUBMED=N/A
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436534
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436536
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436539
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436540
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436541
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436542
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436543
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436545
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SPECTRUMID=CCMSLIB00011436545
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436546
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436546
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436547
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436561
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436562
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436563
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436565
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436566
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436568
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436569
PEPMASS=471.336555
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436570
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436571
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CHARGE=1
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COLLISION_ENERGY=45.0
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PI=Dorrestein
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436571
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436571
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436572
PEPMASS=443.290732
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D8_54_C22_6.mzML
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PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436572
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436572
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436573
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
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SPECTRUMID=CCMSLIB00011436573
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436575
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436577
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436578
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311.2352600097656	4969.36083984375
373.58148193359375	3020.897705078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436579
PEPMASS=452.276872
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436580
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SPECTRUMID=CCMSLIB00011436580
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436580
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436581
PEPMASS=448.28418
CHARGE=1
MSLEVEL=2
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436581
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436581
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436582
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436586
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436588
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436590
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BEGIN IONS
TITLE=CCMSLIB00011436591
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436593
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436594
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SPECTRUMID=CCMSLIB00011436594
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436595
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436596
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SPECTRUMID=CCMSLIB00011436596
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447.0337219238281	3903.576171875
477.47705078125	358724.3125
494.50335693359375	55368.4375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436597
PEPMASS=474.405373
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COLLISION_ENERGY=45.0
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INCHIAUX=QCXNPOFPPXDBQW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436597
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436597
SCANS=3625
66.67668151855469	1611.5400390625
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186.0462646484375	2176.68115234375
365.8349914550781	2615.587646484375
382.06622314453125	1734.4512939453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436598
PEPMASS=438.393743
CHARGE=1
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COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436598
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436598
SCANS=3972
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267.2989501953125	1728.009765625
283.4039611816406	2107.953857421875
325.3678894042969	2200.538818359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436599
PEPMASS=523.457566
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=QHQXRDGUKUTULC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436599
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436599
SCANS=3712
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512.833984375	45750.47265625
523.4530639648438	97678.3125
548.1009521484375	59431.52734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436600
PEPMASS=545.43881
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
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INCHIAUX=QHQXRDGUKUTULC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436600
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436600
SCANS=3708
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485.40679931640625	25776.15234375
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560.0476684570312	2441.3369140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436601
PEPMASS=481.399554
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=HVXYHNZKIZKKGN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436601
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436601
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386.0190124511719	2459.46728515625
475.506103515625	2334.0302734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436602
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SEQ=*..*
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436602
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436602
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386.7749938964844	3914.35595703125
395.31512451171875	3825.0869140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436603
PEPMASS=495.415065
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436603
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436603
SCANS=3987
55.054664611816406	7150.62060546875
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129.0657501220703	34881.5
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161.08424377441406	1822.6917724609375
199.2623291015625	1731.1993408203125
267.24359130859375	2130.37060546875
340.4656982421875	2152.71630859375
410.84423828125	2001.918701171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436604
PEPMASS=504.415839
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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SEQ=*..*
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DATACOLLECTOR=Ipsita
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INCHIAUX=LJKVQMGGNDTYJI-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436604
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436604
SCANS=4317
50.48101043701172	8691.3916015625
54.03424835205078	21803.935546875
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111.0548095703125	130458.6640625
111.11647033691406	24648.751953125
112.08671569824219	215804.546875
121.0395278930664	43251.30859375
138.06605529785156	82210.4296875
139.04962158203125	85467.46875
156.0765380859375	13248863.0
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436605
PEPMASS=480.44168
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
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INCHIAUX=ACONHXQMWHHJSE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436605
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436605
SCANS=4036
51.48814010620117	1626.288818359375
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132.10174560546875	98945.8828125
175.36859130859375	1812.709228515625
361.7709045410156	2097.346923828125
366.5462646484375	1890.3831787109375
451.3301086425781	2107.401123046875
468.2424011230469	2032.441650390625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436606
PEPMASS=498.396885
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(CCSC)C(O)=O)CCCCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C29H55NO3S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-28(31)30-27(29(32)33)25-26-34-2/h10-11,27H,3-9,12-26H2,1-2H3,(H,30,31)(H,32,33)
INCHIAUX=UBYPIVPBRMMLFX-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436606
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436606
SCANS=3981
55.054622650146484	13820.630859375
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104.05271911621094	230079.375
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150.05816650390625	74069.625
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257.54754638671875	1774.3502197265625
344.2745666503906	2254.982421875
404.38909912109375	5076.728515625
450.3934326171875	5797.28955078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436607
PEPMASS=481.435785
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Ornithine-C24:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
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INCHIAUX=ZVKXAJDRZUIKCU-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436607
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436607
SCANS=3711
55.05466079711914	57224.484375
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129.10206604003906	61215.375
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130.0497283935547	8872.4091796875
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143.15884399414062	2608.546875
144.0804443359375	4218.06103515625
147.11256408691406	72503.140625
215.57972717285156	3149.0625
350.99591064453125	3266.80126953125
393.7452087402344	2887.7373046875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436608
PEPMASS=514.424637
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=WTVQLUCOXLWXSN-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436608
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436608
SCANS=4020
55.054622650146484	9387.916015625
55.50527572631836	1648.385986328125
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405.6676025390625	2313.7587890625
541.6337890625	2673.11669921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436609
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CHARGE=1
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SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
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INCHIAUX=HBBXHKJNKIXXQQ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436609
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436609
SCANS=3933
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337.38775634765625	1883.467529296875
442.93896484375	1811.3206787109375
467.0791931152344	2153.600830078125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436610
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=YSPPTOGYPYJLPS-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
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SPECTRUMID=CCMSLIB00011436610
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436610
SCANS=3949
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111.11644744873047	6078.85791015625
120.06533813476562	289150.90625
121.1012191772461	3652.766845703125
123.11676025390625	3332.24169921875
135.11647033691406	4751.755859375
152.34649658203125	2059.00830078125
155.75440979003906	1940.7587890625
174.99183654785156	2254.979736328125
295.6675720214844	2134.937744140625
340.0907897949219	2214.5478515625
404.38604736328125	3336.71044921875
428.9407653808594	2113.011962890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436611
PEPMASS=553.43552
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Trp-C24:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CNC2=C1C=CC=C2)CCCCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C35H56N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(38)37-33(35(39)40)28-30-29-36-32-26-24-23-25-31(30)32/h9-10,23-26,29,33,36H,2-8,11-22,27-28H2,1H3,(H,37,38)(H,39,40)
INCHIAUX=INNGHYWLRHMTLD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436611
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436611
SCANS=3963
55.054534912109375	6966.84716796875
65.28145599365234	1850.279296875
67.05435180664062	3821.059326171875
69.07012176513672	10132.23046875
78.08063507080078	2208.41015625
81.06978607177734	6882.4658203125
83.08539581298828	6332.25732421875
91.05426788330078	2428.747802734375
95.08541107177734	5192.2470703125
97.10095977783203	4507.5009765625
100.83622741699219	2083.780517578125
109.1006851196289	2574.055908203125
116.28923034667969	2094.321044921875
118.06488037109375	23564.25390625
121.10124969482422	2307.744140625
123.35626983642578	2037.6824951171875
130.06507873535156	37594.0546875
132.07139587402344	3998.490966796875
132.0806121826172	57996.859375
141.72381591796875	2144.3583984375
142.0651092529297	9880.28125
144.0437469482422	3513.18212890625
144.08065795898438	46968.9453125
146.05979919433594	274786.96875
159.09146118164062	194081.5
160.07550048828125	8209.0107421875
169.07542419433594	4268.9892578125
170.05995178222656	28103.6328125
188.07029724121094	402829.21875
192.8865509033203	1996.1973876953125
198.94387817382812	2311.650146484375
205.09730529785156	2302.834716796875
280.31634521484375	2532.2607421875
304.88372802734375	2376.796630859375
346.5637512207031	2078.74755859375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436612
PEPMASS=530.419643
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Tyr-C24:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CC1=CC=C(O)C=C1)CCCCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C33H55NO4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(36)34-31(33(37)38)28-29-24-26-30(35)27-25-29/h9-10,24-27,31,35H,2-8,11-23,28H2,1H3,(H,34,36)(H,37,38)
INCHIAUX=NDQRCEZXRMUKEZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436612
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436612
SCANS=3914
55.054664611816406	9641.3994140625
57.0701904296875	7528.95751953125
63.09317398071289	1685.6767578125
67.05440521240234	8070.7939453125
69.07030487060547	10349.4814453125
73.66688537597656	1758.88037109375
81.06980895996094	5499.22705078125
83.08553314208984	3603.108642578125
91.05408477783203	25970.1640625
93.0693359375	2174.90234375
95.04901885986328	4794.71484375
95.08531188964844	6540.30712890625
97.10100555419922	5918.46240234375
108.30111694335938	1967.1959228515625
119.04051208496094	3562.95849609375
119.04903411865234	64064.921875
123.04386901855469	71786.546875
127.0954818725586	2008.5279541015625
136.07557678222656	317053.40625
147.0438995361328	48419.87890625
160.518310546875	2052.807861328125
165.0545196533203	156765.734375
182.08084106445312	18037.09375
184.75071716308594	1878.6239013671875
245.1774444580078	1787.7232666015625
301.6768493652344	2107.87548828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436613
PEPMASS=466.424964
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Val-C24:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)C(C)C)CCCCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C29H55NO3/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-27(31)30-28(26(2)3)29(32)33/h11-12,26,28H,4-10,13-25H2,1-3H3,(H,30,31)(H,32,33)
INCHIAUX=XPTYCUVCGKYPRD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436613
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436613
SCANS=4024
52.825927734375	1858.7398681640625
55.05466842651367	27692.51171875
56.049861907958984	5885.83544921875
57.05769348144531	2109.115966796875
57.07025146484375	5835.05712890625
58.79610061645508	1565.7213134765625
67.0545425415039	5951.95166015625
67.90945434570312	1635.9376220703125
69.070068359375	8182.71533203125
69.61616516113281	1480.3896484375
72.08097839355469	283057.25
81.07002258300781	7698.63232421875
83.08570098876953	6360.197265625
95.08544158935547	5048.8115234375
97.10115814208984	4339.50537109375
100.07557678222656	113715.109375
101.05943298339844	8556.689453125
109.10102081298828	2495.283447265625
110.00138854980469	1638.6138916015625
118.0860824584961	57389.86328125
260.8487243652344	1793.2755126953125
260.9295654296875	2072.62646484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436614
PEPMASS=509.445876
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=tryptamine-C24:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=CNC2=C1C=CC=C2)CCCCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C34H56N2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-27-34(37)35-29-28-31-30-36-33-26-24-23-25-32(31)33/h9-10,23-26,30,36H,2-8,11-22,27-29H2,1H3,(H,35,37)
INCHIAUX=ILPJKESVDFMCOE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436614
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436614
SCANS=4144
52.95996856689453	1697.394287109375
55.02130126953125	10020.216796875
55.02368927001953	3696.313232421875
55.054603576660156	17015.171875
57.0702018737793	9699.359375
67.05451202392578	11936.8779296875
69.07008361816406	21555.1015625
71.08580780029297	5526.4248046875
75.46102142333984	4500.076171875
81.06996154785156	15109.4951171875
83.08553314208984	15012.2421875
87.42596435546875	2024.2841796875
93.0696792602539	2710.8935546875
95.08550262451172	12843.3134765625
97.10095977783203	9064.111328125
107.08555603027344	2544.030029296875
109.10106658935547	4698.78076171875
111.1163330078125	2655.443359375
113.8851318359375	2085.76318359375
115.05416107177734	5822.021484375
117.06988525390625	29503.869140625
118.06501770019531	5965.67822265625
121.10138702392578	3379.534423828125
130.065185546875	12291.3037109375
131.3616485595703	2345.055419921875
132.08062744140625	18105.1171875
143.07276916503906	20093.55859375
144.0806121826172	2286602.75
145.06436157226562	5514.05615234375
155.06019592285156	4128.7646484375
158.06045532226562	2572.361083984375
158.0960235595703	2763.53662109375
159.09130859375	3806.62158203125
161.10696411132812	3067.15576171875
170.09765625	2563.41552734375
172.0752410888672	8152.31103515625
187.74203491210938	2322.96875
376.9853515625	5054.77099609375
492.4216613769531	5674.53076171875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436615
PEPMASS=452.409423
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C24:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C28H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)29-26-23-25-28(31)32/h9-10H,2-8,11-26H2,1H3,(H,29,30)(H,31,32)
INCHIAUX=FRPDTNQCLWQTRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436615
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436615
SCANS=3999
50.5197639465332	1930.724853515625
50.772804260253906	1556.5400390625
53.00250244140625	3206.816162109375
55.054664611816406	44097.56640625
57.07027816772461	29765.162109375
60.92399215698242	1878.8143310546875
60.93384552001953	1684.5257568359375
67.05447387695312	31954.7578125
68.0497817993164	10093.90234375
69.02987670898438	3607.19775390625
69.03369903564453	68328.8671875
69.07011413574219	67177.2734375
71.08577728271484	12696.45703125
79.05438995361328	7397.03271484375
81.0699691772461	41707.5078125
83.08561706542969	45945.37109375
85.10120391845703	6688.24365234375
86.06004333496094	1574374.625
87.04402160644531	328557.65625
93.06983947753906	7258.1611328125
95.08549499511719	43877.60546875
97.10111999511719	35265.66015625
104.0704574584961	254351.046875
107.08550262451172	4144.583984375
109.10111236572266	17475.419921875
111.1166763305664	7542.53857421875
121.10079956054688	7621.56689453125
123.1169204711914	4920.66845703125
135.11705017089844	3875.12841796875
137.1331024169922	2751.39990234375
184.5752716064453	2278.117919921875
242.65872192382812	2301.058837890625
358.5738525390625	2174.643798828125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436616
PEPMASS=474.392405
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=GABA-C24:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCCC(O)=O)CCCCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C28H53NO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-24-27(30)29-26-23-25-28(31)32/h9-10H,2-8,11-26H2,1H3,(H,29,30)(H,31,32)
INCHIAUX=FRPDTNQCLWQTRA-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436616
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436616
SCANS=4003
52.09588623046875	1402.13818359375
55.904869079589844	1515.5052490234375
90.42861938476562	1639.0867919921875
101.79801940917969	1725.1099853515625
108.78443908691406	2153.96630859375
115.10734558105469	1644.737060546875
117.0440902709961	1879.617431640625
131.47666931152344	1758.24267578125
145.12530517578125	1624.1473388671875
146.2297821044922	1799.65576171875
152.84353637695312	1732.909912109375
163.43284606933594	1457.72705078125
301.6117858886719	1932.3583984375
314.249755859375	2036.1231689453125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436617
PEPMASS=460.426433
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C24:1 [M+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C29H53N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(33)32-25-24-28-30-26-27-31-28/h9-10,26-27H,2-8,11-25H2,1H3,(H,30,31)(H,32,33)
INCHIAUX=GSYRRRCRTNUSKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436617
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436617
SCANS=3722
51.571285247802734	80517.0390625
54.03437042236328	170555.203125
55.05464553833008	1534328.875
56.04996109008789	171339.515625
57.070308685302734	955326.6875
66.45276641845703	96976.7890625
67.04195404052734	412000.90625
67.05448150634766	667861.8125
68.04974365234375	15087389.0
69.07005310058594	1683404.25
70.86972045898438	135453.078125
71.08566284179688	354262.0625
79.05436706542969	136142.59375
81.04454803466797	248050.375
81.0698471069336	674918.875
81.63924407958984	159091.3125
82.05247497558594	162045.625
83.06039428710938	19355052.0
83.08551788330078	1618260.5
85.10118865966797	239787.703125
86.05980682373047	188823.90625
94.05209350585938	232357.328125
95.06022644042969	404235168.0
95.16283416748047	118956.484375
96.04415130615234	103737.046875
97.10082244873047	798300.125
109.1011734008789	191231.53125
110.0713119506836	738613.0
112.08671569824219	244352656.0
121.10127258300781	134163.921875
135.1166229248047	112229.5703125
154.4135284423828	112545.5390625
185.132080078125	110578.609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436618
PEPMASS=482.406706
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D10_54_C24_1.mzML
SEQ=*..*
IONMODE=Positive
ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=histamine-C24:1 [M+Na]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NCCC1=NC=CN1)CCCCCCCCCCCCCC=CCCCCCCCC
INCHI=InChI=1S/C29H53N3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-29(33)32-25-24-28-30-26-27-31-28/h9-10,26-27H,2-8,11-25H2,1H3,(H,30,31)(H,32,33)
INCHIAUX=GSYRRRCRTNUSKF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436618
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436618
SCANS=3732
51.65351867675781	1730.025146484375
56.049720764160156	2475.015625
57.0702018737793	2129.42822265625
59.537757873535156	1481.8040771484375
69.07012939453125	2594.76416015625
70.06539916992188	5085.72021484375
71.05391693115234	1647.7862548828125
71.08570861816406	1861.193603515625
84.04408264160156	1794.63623046875
84.08080291748047	144661.28125
85.07742309570312	2195.701904296875
85.07843780517578	2548.51416015625
85.08412170410156	31248.044921875
89.05980682373047	6537.5048828125
115.08634948730469	4607.84814453125
116.58470916748047	1769.8013916015625
129.10276794433594	2161.91748046875
130.04917907714844	2502.271484375
130.08612060546875	17235.529296875
131.08975219726562	3048.6298828125
143.7960968017578	2147.377685546875
147.11270141601562	2746.058837890625
193.88340759277344	1760.437744140625
240.42990112304688	1760.26220703125
323.50274658203125	2005.5975341796875
338.9403991699219	2109.57666015625
482.4106140136719	11620.6552734375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436619
PEPMASS=437.445982
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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DATACOLLECTOR=Ipsita
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INCHIAUX=VMYODANJLVLZMD-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436619
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436619
SCANS=3724
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331.3361511230469	4775.74169921875
349.3462219238281	6361.35546875
366.3759765625	2395.1552734375
378.37310791015625	6775.669921875
420.4194030761719	122880.6875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436620
PEPMASS=372.322436
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D4_54_C22_2.mzML
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INCHIAUX=ANGXKCGVWSJICF-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436620
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436620
SCANS=812
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315.2658386230469	2154.63720703125
355.2954406738281	63602.3125
372.3210754394531	17435.974609375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436621
PEPMASS=493.410727
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D4_54_C22_2.mzML
SEQ=*..*
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PI=Dorrestein
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INCHIAUX=LYJULICMTBOACW-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436621
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436621
SCANS=3550
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434.35980224609375	9929.259765625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436622
PEPMASS=476.384341
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D4_54_C22_2.mzML
SEQ=*..*
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INCHIAUX=INPLVIAIJBXKTG-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436622
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436622
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301.1339416503906	2680.988525390625
326.25799560546875	3321.789794921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436623
PEPMASS=466.355347
CHARGE=1
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INCHIAUX=VCHIJSUXOXYNRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436623
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436623
SCANS=3570
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378.37152099609375	5550.41015625
430.37579345703125	3637.38232421875
449.4505615234375	2885.6494140625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436624
PEPMASS=448.342055
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D4_54_C22_2.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
NAME=Glu-C22:2 [M-H2O+H]+
PI=Dorrestein
DATACOLLECTOR=Ipsita
SMILES=O=C(NC(C(O)=O)CCC(O)=O)CCCCCCCCCCCC=CCC=CCCCCC
INCHI=InChI=1S/C27H47NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-25(29)28-24(27(32)33)22-23-26(30)31/h6-7,9-10,24H,2-5,8,11-23H2,1H3,(H,28,29)(H,30,31)(H,32,33)
INCHIAUX=VCHIJSUXOXYNRC-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436624
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436624
SCANS=3665
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436625
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436626
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436627
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436628
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436630
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436630
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436630
SCANS=3862
53.1207389831543	1585.7529296875
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265.6656799316406	2054.23876953125
409.6597595214844	2015.0477294921875
423.71160888671875	1767.5643310546875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436631
PEPMASS=453.404632
CHARGE=1
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436631
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436631
SCANS=3569
54.0838737487793	2911.1279296875
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200.02496337890625	3012.470947265625
227.85894775390625	3712.81591796875
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360.3604736328125	5888.1240234375
362.37652587890625	4165.984375
436.3757019042969	4562.896484375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436632
PEPMASS=456.343039
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D4_54_C22_2.mzML
SEQ=*..*
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ORGANISM=ECG-ACYL-AMIDES-C4-C24-LIBRARY
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INCHIAUX=NFHKUSKLHUXUCZ-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436632
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436632
SCANS=1148
50.1392822265625	1561.029296875
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332.2242736816406	2733.684326171875
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370.25860595703125	7635.33203125
421.30279541015625	9510.0107421875
439.3161926269531	10106.392578125
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436633
PEPMASS=479.399274
CHARGE=1
MSLEVEL=2
FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D4_54_C22_2.mzML
SEQ=*..*
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NAME=tryptamine-C22:2 [M+H]+
PI=Dorrestein
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INCHIAUX=WLICIXPMPGUVKE-UHFFFAOYSA-N
PUBMED=N/A
SUBMITUSER=jzemlin
LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436633
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436633
SCANS=3827
52.40599060058594	2401.144775390625
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362.342041015625	3693.17822265625
458.69586181640625	2394.234619140625
462.3738708496094	5195.587890625
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436634
PEPMASS=501.380833
CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=WLICIXPMPGUVKE-UHFFFAOYSA-N
PUBMED=N/A
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LIBRARYQUALITY=1
SPECTRUMID=CCMSLIB00011436634
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436634
SCANS=3816
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524.6116333007812	2442.913818359375
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436635
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CHARGE=1
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FRAGMENTATION_METHOD=N/A
COLLISION_ENERGY=45.0
SOURCE_INSTRUMENT=ESI-Orbitrap
FILENAME=49314fb3d2c749dcb0d422a23bf20dcf/P2_D4_54_C22_2.mzML
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INCHIAUX=UVTLUNAROODTMX-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436635
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436635
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437.5954895019531	6264.7919921875
END IONS

BEGIN IONS
TITLE=CCMSLIB00011436636
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SOURCE_INSTRUMENT=ESI-Orbitrap
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INCHIAUX=UVTLUNAROODTMX-UHFFFAOYSA-N
PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436636
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436636
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436642
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436644
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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361.9022216796875	2391.425537109375
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423.8796691894531	2197.998291015625
END IONS

BEGIN IONS
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449.4471130371094	2433.243408203125
END IONS

BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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END IONS

BEGIN IONS
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SPECTRUMID=CCMSLIB00011436665
USI=mzspec:GNPS:ECG-ACYL-AMIDES-C4-C24-LIBRARY:accession:CCMSLIB00011436665
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END IONS

BEGIN IONS
TITLE=CCMSLIB00011436666
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PUBMED=N/A
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SPECTRUMID=CCMSLIB00011436666
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END IONS

BEGIN IONS
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116.10678100585938	5812.22998046875
121.10107421875	95851.2265625
123.1164779663086	25756.275390625
124.11217498779297	4523.578125
125.09595489501953	29482.107421875
125.13236236572266	7179.6005859375
128.10691833496094	22990.34765625
128.1431427001953	6892.599609375
130.12242126464844	20355.423828125
132.10211181640625	7901.94091796875
135.11671447753906	76639.0
137.13250732421875	7957.77392578125
138.12742614746094	4542.05029296875
139.11154174804688	20525.193359375
140.1441650390625	3118.18310546875
142.12254333496094	118655.328125
142.15882873535156	6343.1298828125
144.13829040527344	25573.291015625
145.99456787109375	2783.068359375
149.13259887695312	31962.546875
152.1438446044922	3516.59326171875
153.12721252441406	9220.09765625
156.1382293701172	304982.0
158.1539306640625	42932.33203125
163.14828491210938	11291.677734375
166.1597900390625	3071.10595703125
167.14215087890625	3507.384033203125
170.15377807617188	243984.0
172.1694793701172	13947.5966796875
177.16351318359375	6412.74462890625
184.16944885253906	160410.796875
186.1843719482422	3895.92236328125
193.89100646972656	2836.574951171875
198.18511962890625	80107.109375
200.2001953125	3690.7490234375
212.200927734375	55578.51171875
226.2161865234375	30622.658203125
226.9004669189453	3218.372314453125
240.23150634765625	22500.126953125
240.2697296142578	3659.980712890625
254.24786376953125	16736.396484375
268.2635498046875	7864.6630859375
282.2784729003906	11027.3603515625
296.29351806640625	12439.6669921875
310.3095397949219	10188.5927734375
310.34259033203125	3338.068115234375
315.43267822265625	2664.892333984375
324.32427978515625	5295.04443359375
334.3465576171875	3244.233154296875
338.34027099609375	6166.10986328125
352.3575439453125	20940.16015625
366.3702697753906	4393.05810546875
380.4254150390625	9828.376953125
404.4259033203125	3767.11328125
422.43499755859375	34187.25
447.3489074707031	4381.79052734375
END IONS